Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 5Target: 12Links: 30
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14652
- Core Entity Id
- 19452
- Source Entity Count
- 1
- Preferred Name
- Zinc05224268
- Name En
- Pubchem Id
- 11116492
- Smiles Canonical
- C=C1CC/C=C(/C)CC[C@H]2[C@H](CC)[C@@H](C)[C@H]12
- Molecular Formula
- C10H18O2
- Molecular Weight
- 156.2250
- Inchikey
- BRHDDEIRQPDPMG-PSASIEDQSA-N
- Inchi
- InChI=1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3
- Isomeric Smiles
- C/C/1=C/CCC(=C)[C@H]2CC([C@@H]2CC1)(C)C
- Cas Id
- 87-44-5
- Ob Score
- 23.7936
- Mol Logp
- 1.4909
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4450
- Polar Surface Area
- 0.0000
- Molecular Volume
- 144.7400
- Alogp
- 1.2280
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(Z)-Caryophyllene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-[(2S,5S)-5-Ethenyl-5-Methyloxolan-2-Yl]Propan-2-Ol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Beta-Caryophyllen
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Caryophellene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Caryophyllene-
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Cis- Linalool Oxide
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Isocaryophyllene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Linalool Oxide
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Trans-Caryophyllene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Zinc05224268
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+)-Beta-Caryophyllene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(+)-caryophyllene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-Isocaryophyllene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(Z)-Caryophyllene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(z)-caryophyllene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(z)-caryophyllene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
10579-93-8
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-[(2S,5R)-5-Ethenyl-5-Methyloxolan-2-Yl]Propan-2-Ol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-[(2S,5S)-5-Ethenyl-5-Methyloxolan-2-Yl]Propan-2-Ol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-[(2s,5r)-5-ethenyl-5-methyloxolan-2-yl]propan-2-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-[(2s,5r)-5-ethenyl-5-methyloxolan-2-yl]propan-2-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-[(2s,5s)-5-ethenyl-5-methyloxolan-2-yl]propan-2-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-[(2s,5s)-5-ethenyl-5-methyloxolan-2-yl]propan-2-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
9-Epi-(E)-Caryophyllene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
9-epi-(E)-caryophyllene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
9-epi-(e)-caryophyllene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
9-epi-(e)-caryophyllene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
9-epi-(e)-caryophyllene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Beta-Caryophyllen
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Beta-Caryophyllene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Beta-caryophyllen
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Beta-caryophyllen
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Caryophellene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Caryophellene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Caryophyllene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Caryophyllene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cis-Caryophyllene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cis-Linalool,Oxide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cis-caryophyllene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cis-caryophyllene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cis-linalool oxide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cis-linalool,oxide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gamma-caryophyllene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gamma-caryophyllene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isocaryophyllene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isocaryophyllene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isocaryophyllene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isocaryophyllene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Linalool Oxide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Linalool Oxide B (Cis-Thf)
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Linalool oxide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Linalool oxide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Linalool oxide b (cis-thf)
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Linalool oxide b (cis-thf)
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Linalyl Oxide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Linalyl oxide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Linalyl oxide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Linalyl oxide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Trans-Caryophyllene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Trans-caryophyllene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Trans-caryophyllene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
ZINC05224268
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
ZINC05224268
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Zinc05224268
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Zinc05224268
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Zinc05224268
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
beta-caryophyllene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
cis-caryophyllene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
cis-linalool oxide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
cis-linalool,oxide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
gamma-Caryophyllene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
inalool oxide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
linalool oxide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
linalool oxide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Β-Caryophellene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Β-Caryophyllene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
β-Caryophyllene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
β-caryophellene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
丁香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
啤酒花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
松节; 丁香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
胡荽
Role
TCM_name
Source
TCMBank
Preferred
No
Name
花椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
金银花;白朮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
青蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
香橼
Role
TCM_name
Source
TCMBank
Preferred
No
Name
香薷
Role
TCM_name
Source
TCMBank
Preferred
No
Name
鱼腥草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
麻花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Citrus medica L
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lonicera japonica
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
MA HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
PI JIU HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
ZHANG MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Zanthoxylum bungeanum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
油松Pinus tabulaefomis
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
艾叶AI YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Artemisia annua
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Camphortree
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Coriandrum sativum L.
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Eugenia caryopyhllata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
European Hop Female-flower
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Hemp Fimble Flower*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Houttuynia cordata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Lonicera confuse;Atractylodes macrocephala Koidz.
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Mosla chinensis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Pricklyash peel
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Song jie (pine node); Eugenia caryopyhllata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
XIANG YUAN
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)(E)-Caryophyllene
Role
alias
Source
SymMap_v2
Preferred
No
Name
(+/-)-cis-Linalyl oxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-(E)-Caryophyllene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Caryophyllene
Role
alias
Source
SymMap_v2
Preferred
No
Name
(-)-ISOCARYOPHYLLENE
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-ISOCARYOPHYLLENE
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-trans-Caryophyllene
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-trans-Caryophyllene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,4E,9R)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,4E,9R)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4E)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene
Role
alias
Source
SymMap_v2
Preferred
No
Name
(E)-.beta.-Caryophylene
Role
alias
Source
SymMap_v2
Preferred
No
Name
(E)-2-epi-beta-caryophyllene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-2-epi-beta-caryophyllene
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-Caryophyllene
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-Furanoid linalool oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-Furanoid linalool oxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-Linalool oxide A
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-Linalool oxide A
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-beta-caryophyllene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-beta-caryophyllene
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-.beta.-caryophyllene
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-.beta.-caryophyllene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-Furanoid linalool oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-Furanoid linalool oxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
.beta.-Caryophyllene, (-)
Role
alias
Source
SymMap_v2
Preferred
No
Name
1,6-Octadien-3-ol, 3,7-dimethyl-, epoxy deriv., cis-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,6-Octadien-3-ol, 3,7-dimethyl-, epoxy deriv., cis-
Role
alias
Source
HERB_v2
Preferred
No
Name
11063-77-7
Role
alias
Source
HERB_v2
Preferred
No
Name
11063-77-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
118-65-0
Role
alias
Source
HERB_v2
Preferred
No
Name
118-65-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(2-Hydroxy-2-propyl)-5-methyl-5-vinyltetrahydrofuran
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(2-Hydroxy-2-propyl)-5-methyl-5-vinyltetrahydrofuran
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(5-ethenyl-5-methyloxolan-2-yl)propan-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(5-ethenyl-5-methyloxolan-2-yl)propan-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Furanol, 5-ethenyltetrahydro-5-methyl-2-(1-methylethyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Furanol, 5-ethenyltetrahydro-5-methyl-2-(1-methylethyl)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-Methyl-2-vinyl-5-(1-hydroxy-1-methylethyl)tetrahydrofuran
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methyl-2-vinyl-5-(1-hydroxy-1-methylethyl)tetrahydrofuran
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-epi-(E)-beta-Caryophyllene
Role
alias
Source
HERB_v2
Preferred
No
Name
2-epi-(E)-beta-Caryophyllene
Role
alias
Source
itcmdb_public
Preferred
No
Name
2U90CGE5DT
Role
alias
Source
itcmdb_public
Preferred
No
Name
2U90CGE5DT
Role
alias
Source
HERB_v2
Preferred
No
Name
3,7-Dimethyl-1,6-octadien-3-ol epoxy deriv., cis-
Role
alias
Source
HERB_v2
Preferred
No
Name
3,7-Dimethyl-1,6-octadien-3-ol epoxy deriv., cis-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-(1-Hydroxy-1-methylethyl)-2-methyl-2-vinyltetrahydrofuran
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-(1-Hydroxy-1-methylethyl)-2-methyl-2-vinyltetrahydrofuran
Role
alias
Source
HERB_v2
Preferred
No
Name
5-ETHENYL-2-ISOPROPYL-5-METHYLOXOLAN-2-OL
Role
alias
Source
SymMap_v2
Preferred
No
Name
5-ETHENYL-2-ISOPROPYL-5-METHYLOXOLAN-2-OL
Role
alias
Source
TCMBank
Preferred
No
Name
5-Ethenyltetrahydro-5-methyl-2-(1-methylethyl)-2-furanol
Role
alias
Source
TCMBank
Preferred
No
Name
5-Ethenyltetrahydro-5-methyl-2-(1-methylethyl)-2-furanol
Role
alias
Source
SymMap_v2
Preferred
No
Name
5-ethenyl-5-methyl-2-propan-2-yloxolan-2-ol
Role
alias
Source
SymMap_v2
Preferred
No
Name
5-ethenyl-5-methyl-2-propan-2-yloxolan-2-ol
Role
alias
Source
TCMBank
Preferred
No
Name
5989-33-3
Role
alias
Source
HERB_v2
Preferred
No
Name
5989-33-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
60047-17-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
60047-17-8
Role
alias
Source
HERB_v2
Preferred
No
Name
68892-15-9
Role
alias
Source
TCMBank
Preferred
No
Name
68892-15-9
Role
alias
Source
SymMap_v2
Preferred
No
Name
8-Methylene-4,11-(trimethyl)bicyclo[7.2.0]undec-4-ene
Role
alias
Source
SymMap_v2
Preferred
No
Name
87-44-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
87-44-5
Role
alias
Source
HERB_v2
Preferred
No
Name
87-44-5
Role
alias
Source
SymMap_v2
Preferred
No
Name
9-epi-.beta.-Caryophyllene
Role
alias
Source
HERB_v2
Preferred
No
Name
9-epi-.beta.-Caryophyllene
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-epi-Caryophyllene
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-epi-trans-Caryophyllene
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-epi-trans-Caryophyllene
Role
alias
Source
HERB_v2
Preferred
No
Name
9-epicaryophyllene
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L39IG
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1L39IG
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NS5Q9
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS030492450
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS030492450
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032955014
Role
alias
Source
SymMap_v2
Preferred
No
Name
BETA-CARYOPHYLLENE
Role
alias
Source
HERB_v2
Preferred
No
Name
BETA-CARYOPHYLLENE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bicyclo[7.2.0]undec-4-ene,11,11-trimethyl-, (E)-(1R,9S)-(-)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Bicyclo[7.2.0]undec-4-ene,11,11-trimethyl-8-methylene-, (E)-(1R,9S)-(-)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Bicyclo[7.2.0]undec-4-ene,11,11-trimethyl-8-methylene-, [1R-(1R*,4E,9S*)]-
Role
alias
Source
SymMap_v2
Preferred
No
Name
CARYOPHYLLENE ,ALPHA + BETA MIXT.
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:172932
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:172932
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:192813
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:192813
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:68667
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:68667
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1553274
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1553274
Role
alias
Source
HERB_v2
Preferred
No
Name
CTK9A1077
Role
alias
Source
TCMBank
Preferred
No
Name
CTK9A1077
Role
alias
Source
SymMap_v2
Preferred
No
Name
Caryophyllene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Caryophyllene
Role
alias
Source
HERB_v2
Preferred
No
Name
Caryophyllenepoxid
Role
alias
Source
HERB_v2
Preferred
No
Name
Caryophyllenepoxid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cis-caryophyllene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cis-caryophyllene
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50881205
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50881205
Role
alias
Source
itcmdb_public
Preferred
No
Name
E-.beta.-caryophyllene
Role
alias
Source
SymMap_v2
Preferred
No
Name
E-Linalool oxide (furanoid)
Role
alias
Source
HERB_v2
Preferred
No
Name
E-Linalool oxide (furanoid)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Epoxylinalool
Role
alias
Source
itcmdb_public
Preferred
No
Name
Epoxylinalool
Role
alias
Source
HERB_v2
Preferred
No
Name
Isocaryophyllene (80per cent)
Role
alias
Source
HERB_v2
Preferred
No
Name
Isocaryophyllene (80per cent)
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Caryophyllene
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Caryophyllene
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Caryophyllene
Role
alias
Source
SymMap_v2
Preferred
No
Name
Linalool A oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
Linalool A oxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Linalool oxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Linalool oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
Linalool oxide 2
Role
alias
Source
HERB_v2
Preferred
No
Name
Linalool oxide 2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Linalool oxide A
Role
alias
Source
HERB_v2
Preferred
No
Name
Linalool oxide A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Linalool oxide B
Role
alias
Source
HERB_v2
Preferred
No
Name
Linalool oxide B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Linalool oxide II
Role
alias
Source
itcmdb_public
Preferred
No
Name
Linalool oxide II
Role
alias
Source
HERB_v2
Preferred
No
Name
Linalool oxide, (Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Linalool oxide, (Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Linalool oxide, cis-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Linalool oxide, cis-
Role
alias
Source
HERB_v2
Preferred
No
Name
Linalyl oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
Linalyl oxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Linolool oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
Linolool oxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
MolPort-028-929-265
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCGC00017355-02
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00017355-02
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00142532-01
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00142532-01
Role
alias
Source
itcmdb_public
Preferred
No
Name
NPNUFJAVOOONJE-BLOBHPOZSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
NPNUFJAVOOONJE-BLOBHPOZSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
NPNUFJAVOOONJE-IZZDOVSWSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
NRY8I0KNIR
Role
alias
Source
itcmdb_public
Preferred
No
Name
NRY8I0KNIR
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00081917
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00081917
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC11906
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL11537314
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL11537314
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL16489852
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL16489852
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-NRY8I0KNIR
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-NRY8I0KNIR
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Caryophyllene (1)
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Caryophyllene (1)
Role
alias
Source
itcmdb_public
Preferred
No
Name
caryophyllene
Role
alias
Source
TCMBank
Preferred
No
Name
caryophyllene (z-)
Role
alias
Source
HERB_v2
Preferred
No
Name
caryophyllene (z-)
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-4,11,11-trimethyl-8-methylene-bicyclo[7,2,0]-undec-4-ene
Role
alias
Source
TCMBank
Preferred
No
Name
cis-Linalool 3,6-oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-Linalool 3,6-oxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-Linalool Oxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-Linalool Oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-Linalyl Oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-alpha,alpha,5-Trimethyl-5-vinyltetrahydrofuran-2-methanol
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-alpha,alpha,5-Trimethyl-5-vinyltetrahydrofuran-2-methanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
epi-.beta.-Caryophyllene
Role
alias
Source
HERB_v2
Preferred
No
Name
epi-.beta.-Caryophyllene
Role
alias
Source
itcmdb_public
Preferred
No
Name
gamma-caryophyllene
Role
alias
Source
itcmdb_public
Preferred
No
Name
gamma-caryophyllene
Role
alias
Source
HERB_v2
Preferred
No
Name
rel-(2R,5S)-5-Ethenyltetrahydro-I+/-,I+/-,5-trimethyl-2-furanmethanol
Role
alias
Source
HERB_v2
Preferred
No
Name
rel-(2R,5S)-5-Ethenyltetrahydro-I+/-,I+/-,5-trimethyl-2-furanmethanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-Caryophyllene
Role
alias
Source
SymMap_v2
Preferred
No
Name
trans-Linalool 3,6-oxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-Linalool 3,6-oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-Linalool oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-Linalool oxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-Linalool oxide (furanoid)
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-Linalool oxide (furanoid)
Role
alias
Source
HERB_v2
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
15.祛风湿药(23-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.发散风寒药(16-16)
Role
level2_name
Source
TCMBank
Preferred
No
Name
1.祛风湿散寒药(13-13)
Role
level2_name
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
5.清虚热药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
deficiency heatclearing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
wind-cold-dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling and cold dispersing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(Z)-Caryophyllene2-[(2S,5S)-5-Ethenyl-5-Methyloxolan-2-Yl]Propan-2-OlBeta-CaryophyllenCaryophelleneCaryophyllene-Cis- Linalool OxideIsocaryophylleneLinalool OxideTrans-Caryophyllene(+)-Beta-Caryophyllene(+)-caryophyllene(-)-Isocaryophyllene10579-93-82-[(2S,5R)-5-Ethenyl-5-Methyloxolan-2-Yl]Propan-2-Ol9-Epi-(E)-CaryophylleneBeta-CaryophylleneCaryophylleneCis-CaryophylleneCis-Linalool,OxideCis-linalool oxideGamma-caryophylleneLinalool Oxide B (Cis-Thf)Linalyl Oxideinalool oxideΒ-CaryophelleneΒ-Caryophyllene丁香啤酒花松节; 丁香胡荽花椒金银花;白朮青蒿香橼香薷鱼腥草麻花Citrus medica LLonicera japonicaMA HUAPI JIU HUAZHANG MUZanthoxylum bungeanum油松Pinus tabulaefomis艾叶AI YEArtemisia annuaCamphortreeCoriandrum sativum L.Eugenia caryopyhllataEuropean Hop Female-flowerHemp Fimble Flower*Houttuynia cordataLonicera confuse;Atractylodes macrocephala Koidz.Mosla chinensisPricklyash peelSong jie (pine node); Eugenia caryopyhllataXIANG YUAN(+)(E)-Caryophyllene(+/-)-cis-Linalyl oxide(-)-(E)-Caryophyllene(-)-Caryophyllene(-)-trans-Caryophyllene(1R,4E,9R)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene(4E)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene(E)-.beta.-Caryophylene(E)-2-epi-beta-caryophyllene(E)-Caryophyllene(E)-Furanoid linalool oxide(E)-Linalool oxide A(E)-beta-caryophyllene(Z)-.beta.-caryophyllene(Z)-Furanoid linalool oxide.beta.-Caryophyllene, (-)1,6-Octadien-3-ol, 3,7-dimethyl-, epoxy deriv., cis-11063-77-7118-65-02-(2-Hydroxy-2-propyl)-5-methyl-5-vinyltetrahydrofuran2-(5-ethenyl-5-methyloxolan-2-yl)propan-2-ol2-Furanol, 5-ethenyltetrahydro-5-methyl-2-(1-methylethyl)-2-Methyl-2-vinyl-5-(1-hydroxy-1-methylethyl)tetrahydrofuran2-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-ol2-epi-(E)-beta-Caryophyllene2U90CGE5DT3,7-Dimethyl-1,6-octadien-3-ol epoxy deriv., cis-5-(1-Hydroxy-1-methylethyl)-2-methyl-2-vinyltetrahydrofuran5-ETHENYL-2-ISOPROPYL-5-METHYLOXOLAN-2-OL5-Ethenyltetrahydro-5-methyl-2-(1-methylethyl)-2-furanol5-ethenyl-5-methyl-2-propan-2-yloxolan-2-ol5989-33-360047-17-868892-15-98-Methylene-4,11-(trimethyl)bicyclo[7.2.0]undec-4-ene87-44-59-epi-.beta.-Caryophyllene9-epi-Caryophyllene9-epi-trans-Caryophyllene9-epicaryophylleneAC1L39IGAC1NS5Q9AKOS030492450AKOS032955014Bicyclo[7.2.0]undec-4-ene,11,11-trimethyl-, (E)-(1R,9S)-(-)-Bicyclo[7.2.0]undec-4-ene,11,11-trimethyl-8-methylene-, (E)-(1R,9S)-(-)-Bicyclo[7.2.0]undec-4-ene,11,11-trimethyl-8-methylene-, [1R-(1R*,4E,9S*)]-CARYOPHYLLENE ,ALPHA + BETA MIXT.CHEBI:172932CHEBI:192813CHEBI:68667CHEMBL1553274CTK9A1077CaryophyllenepoxidDTXSID50881205E-.beta.-caryophylleneE-Linalool oxide (furanoid)EpoxylinaloolIsocaryophyllene (80per cent)L-CaryophylleneLinalool A oxideLinalool oxide 2Linalool oxide ALinalool oxide BLinalool oxide IILinalool oxide, (Z)-Linalool oxide, cis-Linolool oxideMolPort-028-929-265NCGC00017355-02NCGC00142532-01NPNUFJAVOOONJE-BLOBHPOZSA-NNPNUFJAVOOONJE-IZZDOVSWSA-NNRY8I0KNIRNS00081917NSC11906SCHEMBL11537314SCHEMBL16489852UNII-NRY8I0KNIRbeta-Caryophyllene (1)caryophyllene (z-)cis-4,11,11-trimethyl-8-methylene-bicyclo[7,2,0]-undec-4-enecis-Linalool 3,6-oxidecis-Linalyl Oxidecis-alpha,alpha,5-Trimethyl-5-vinyltetrahydrofuran-2-methanolepi-.beta.-Caryophyllenerel-(2R,5S)-5-Ethenyltetrahydro-I+/-,I+/-,5-trimethyl-2-furanmethanoltrans-Linalool 3,6-oxidetrans-Linalool oxidetrans-Linalool oxide (furanoid)1.解表药(28-28)15.祛风湿药(23-26)17.温里药(11-13)2.清热药(64-64)5.理气药(22-22)exterior-releasing medicinalheat-clearing medicinalinterior-warming medicinalqi-regulating medicinalwind-dampness dispelling medicinal1.发散风寒药(16-16)1.祛风湿散寒药(13-13)3.清热解毒药(30-30)5.清虚热药(5-5)deficiency heatclearing medicinalheat-clearing and detoxicating medicinalwind-cold-dispersingwind-dampness dispelling and cold dispersing medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
10579-93-8118-65-013877-93-55989-33-360047-17-88007-38-387-44-5
Hit
C0547C0752C0783
Herb
HBIN003771HBIN003772HBIN014089HBIN018011HBIN019810HBIN019817HBIN019818HBIN020834HBIN020881HBIN020882HBIN024884HBIN030066HBIN030067HBIN030562HBIN033268HBIN033269HBIN033270HBIN033280HBIN033282HBIN046736HBIN046777HBIN048842HBIN048982HBIN049036HBIN049109
Npass
NPC109813NPC144403NPC152438NPC1656NPC175987NPC209275NPC231738NPC268079NPC41180NPC60556NPC80047NPC88053NPC92980
Tcmid
1284723126231502341223486236242371924363288713144732413242331943319533196334223342333429334393344033726337273396934149346593683637592379683865339189395393961639798
Tcmsp
MOL000036MOL000193MOL001189MOL001556MOL001719MOL002016MOL002851MOL003027MOL008437MOL010266MOL012104MOL012151MOL012644
Sym Map
SMIT00007SMIT01675SMIT01737SMIT01834SMIT02498SMIT02500SMIT02585SMIT02841SMIT03645SMIT03951SMIT04088SMIT04335SMIT05022SMIT05171SMIT09729SMIT11325SMIT12949SMIT13383SMIT14597SMIT14598SMIT16303SMIT22596SMIT22838SMIT22988SMIT27610
Tcm Id
14447151171575418438208002080421811218582320323204295935055307531258635865
Pub Chem
11116492111164926428573111405119084581297815022310263185281515528152253221115354499545223654985186428573642927464293016432254
Tcmbank
TCMBANKIN013722TCMBANKIN018100TCMBANKIN020256TCMBANKIN028694TCMBANKIN030162TCMBANKIN031701TCMBANKIN037881TCMBANKIN039157TCMBANKIN040023TCMBANKIN045595TCMBANKIN045851TCMBANKIN047120TCMBANKIN050603TCMBANKIN053009TCMBANKIN053712TCMBANKIN055247TCMBANKIN055536TCMBANKIN056212TCMBANKIN059571TCMBANKIN059587TCMBANKIN060015
Etcm Ingredient
(+)-Beta-Caryophyllene(+)-caryophyllene(-)-Isocaryophyllene(-)-β-caryophyllene9-epi-(e)-caryophylleneIso-caryophylleneZINC05224268cis-caryophyllenecis-linalool oxidegamma-Caryophyllenelinalool oxide
Itcmdb Generated
ITX-INGREDIENT-056996F375A3ITX-INGREDIENT-0D8D5CDBD38BITX-INGREDIENT-1B8517A462A2ITX-INGREDIENT-298014DB3C7DITX-INGREDIENT-2F2CBAA39394ITX-INGREDIENT-3A3930F978A5ITX-INGREDIENT-47F930821961ITX-INGREDIENT-4A5B9BD1232AITX-INGREDIENT-4CA76F334FCCITX-INGREDIENT-516BBC1A4AFFITX-INGREDIENT-575BC67FE97CITX-INGREDIENT-5D99AEE6EAFDITX-INGREDIENT-61C00724CCE7ITX-INGREDIENT-80CD687B5544ITX-INGREDIENT-82839E4808F2ITX-INGREDIENT-894E4E2DC809ITX-INGREDIENT-921E7B835769ITX-INGREDIENT-94ABDC8FA72FITX-INGREDIENT-97233107677DITX-INGREDIENT-992256CE750EITX-INGREDIENT-A710EFBF1128ITX-INGREDIENT-B52E1CE85328ITX-INGREDIENT-C1790E81EC15ITX-INGREDIENT-C466A913CC82ITX-INGREDIENT-CC0D9C55A3BBITX-INGREDIENT-CD1DE4B2814EITX-INGREDIENT-D551CC52E48DITX-INGREDIENT-D5A681A59328ITX-INGREDIENT-DDA21B9E1403ITX-INGREDIENT-DEEEF1422634ITX-INGREDIENT-E958AC84FB0BITX-INGREDIENT-EFA06C9ED66AITX-INGREDIENT-F657D8E15998
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.751622.918293.095793.189893.625
Jx
2.115352.119622.17032.491642.53955
Jy
2.115352.119622.258322.612022.65349
Bic
0.743590.764970.788630.853350.86355
Cic
0.363630.3750.666660.716990.83333
Phi
2.320182.350892.787643.56472
Sic
0.767540.814030.816480.894880.90625
Log D
1.2281.4334.7535.255
Sc 0
11121516
Sc 1
11121617
Sc 2
161924
Type
Other ingredients
Alog P
1.2281.4334.7535.255
Chi 0
11.05211.70678.483129.40577
Chi 1
5.059675.372937.004837.64706
Chi 2
4.945375.946075.969966.763137.05376
In Ch I
InChI=1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3InChI=1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3/t8-,10+/m0/s1InChI=1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3/t8-,10-/m0/s1InChI=1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3/t8-,10-/m1/s1InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14+/m0/s1InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14+/m1/s1InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14-/m1/s1InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6-/t13-,14+/m1/s1InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6-/t13-,14-/m1/s1InChI=1S/C15H24O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3/t11-,12-,13-,15-/m0/s1InChI=1S/C9H16O2/c1-4-7-5-6-8(10)9(2,3)11-7/h4,7-8,10H,1,5-6H2,2-3H3/t7-,8+/m0/s1
Mol Wt
156.225170.252204.357220.3559999999999
Pmi X
35.68936.173636.367980.048982.848284.408585.936886.121886.165290.605894.0552
Cas Id
87-44-5
Energy
15.7920.5251.3654.4165.2676.5576.6777.2780.2882.3794.8
Sc 3 C
689
Sc 3 P
1718203033
Smiles
C(/C([H])([H])[H])(\C([H])([H])C([H])([H])[C@@]([H])([C@]([H])(C([H])([H])C([H])([H])[H])[C@@]1([H])C([H])([H])[H])[C@@]1([H])C(=C([H])[H])C2([H])[H])=C([H])\C2([H])[H]C(=C([H])[H])(C([H])([H])C([H])([H])\C([H])=C(\C([H])([H])[H])/C([H])([H])C1([H])[H])[C@]([H])(C([H])([H])C2(C([H])([H])[H])C([H])([H])[H])[C@]12[H]C([H])([H])([H])[C@@]1(C([H])=C([H])[H])O[C@@]([H])(C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1([H])[H]C1(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]([H])(C(=C([H])[H])C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])C2([H])[H])[C@@]12[H]C1(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]([H])(C(=C([H])[H])C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])C2([H])[H])[C@]12[H]C1([H])([H])C([H])([H])\C(\C([H])([H])[H])=C([H])\C([H])([H])C([H])([H])C(=C([H])[H])[C@@]([H])(C([H])([H])C2(C([H])([H])[H])C([H])([H])[H])[C@@]12[H]CC(C)C1(CCC(O1)(C)C=C)OCC1(CC2C1CCC3(C(O3)CCC2=C)C)CCC1(CCC(O1)C(C)(C)O)C=CCC1=CCCC(=C)C2CC(C2CC1)(C)C[C@@]12([H])[C@@]([H])(C([H])([H])C1(C([H])([H])[H])C([H])([H])[H])C(=C([H])[H])C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])C2([H])[H][C@@]12([H])[C@@]([H])(C([H])([H])C1(C([H])([H])[H])C([H])([H])[H])C(=C([H])[H])C([H])([H])C([H])([H])\C([H])=C(\C([H])([H])[H])/C([H])([H])C2([H])[H][C@@]12([H])[C@]([H])(C([H])([H])C1(C([H])([H])[H])C([H])([H])[H])C(=C([H])[H])C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])C2([H])[H][C@]1([H])(O[H])C([H])([H])C([H])([H])[C@]([H])(C([H])=C([H])[H])OC1(C([H])([H])[H])C([H])([H])[H][C@]12([H])[C@@]([H])(C(C([H])([H])C([H])([H])\C([H])=C(\C([H])([H])[H])/C([H])([H])C1([H])[H])=C([H])[H])C([H])([H])C2(C([H])([H])[H])C([H])([H])[H]
Zagreb
54628082
37 Flag
37
Chi 3 C
1.10011.458721.828782.401922.43713
Chi 3 P
3.64013.734113.913855.340155.80445
Chi V 0
10.474711.12947.208838.13148
Chi V 1
4.044774.410836.338316.98054
Chi V 2
3.58864.309914.315625.906936.19176
C Count
1015169
Kappa 1
10.083311.484412.45679.0909
Kappa 2
3.047093.164064.107635.10416
Kappa 3
1.97532.242.252.339763.11418
Mol Log P
1.49091.8813.9364000000000034.725200000000005
N Count
0
O Count
02
P Count
0
Sc 3 Ch
01
S Count
0
Version
v1v1,v2v2
Alog P Mr
44.40349.04167.45272.126
Chi 3 Ch
00.20412
Dipole X
-0.13444-0.1675-1e-05-2.352460
Dipole Y
-0.00001-0.01523-0.30234-0.70843-1e-050
Dipole Z
-0.00001-1e-0500.205440.776281.13636
Iac Mean
0.958710.961231.230951.2538
In Ch Ikey
BRHDDEIRQPDPMG-PSASIEDQSA-NBRHDDEIRQPDPMG-UHFFFAOYSA-NBRHDDEIRQPDPMG-WCBMZHEXSA-NBRHDDEIRQPDPMG-WPRPVWTQSA-NFDINMFGQKGXJQP-JGVFFNPUSA-NNPNUFJAVOOONJE-BLOBHPOZSA-NNPNUFJAVOOONJE-FGHOCRGKSA-NNPNUFJAVOOONJE-FLFDDASRSA-NNPNUFJAVOOONJE-GFUGXAQUSA-NNPNUFJAVOOONJE-QWAJQTJBSA-NNVEQFIOZRFFVFW-ABHRYQDASA-N
Is Chiral
0
Ob Score
23.79359123.7935914423.79427.30227.3023481327.3583562229.7022945129.7098185929.70981859;29.7022945130.27630.2761048130.27610530.2907481430.29134.42634.42627234.4262723453.36788653.3678860153.36868.0868.08007169.4336506569.433651;71.540175;68.08007169.43471.5471.5401753
Suppress
01
Tcm Name
丁香啤酒花松节; 丁香胡荽花椒金银花;白朮青蒿香橼香薷鱼腥草麻花
Admet Bbb
-0.182-0.2451.3151.47
Chi V 3 C
0.90930.916011.394451.403461.63464
Chi V 3 P
2.245112.398732.534144.567795.02608
Es Sum D O
0
Es Sum T N
0
E Adj Equ
100.842119.888178.23187.469
E Adj Mag
160199.421268.078
Hba Count
01
Hbd Count
01
Iac Total
33.852636.928837.488240.2659
Jurs Rasa
0.814550.830910.854531
Jurs Rncg
0.122680.131960.366970.368660.37942
Jurs Rncs
13.746313.840715.36726.548516.629766.789127.044127.171617.235367.39473
Jurs Rpcg
00.339550.348670.35966
Jurs Rpcs
00.67370.98413
Jurs Rpsa
00.145460.169080.18544
Jurs Sasa
316.837340.299359.375374.607381.611382.336383.785385.234386.683390.065413.734
Jurs Tasa
263.264290.798292.73374.607381.611382.336383.785385.234386.683390.065413.734
Jurs Tpsa
049.501553.573166.6449
Num Atoms
11121516
Num Bonds
11121617
Num Rings
12
Shadow Xy
41.771642.116446.271455.406255.468256.488557.220357.315857.716558.173963.6098
Shadow Xz
34.643939.185239.534639.909640.632840.685140.86840.911541.436441.773644.3305
Shadow Yz
24.630226.896427.252632.632633.008733.36533.838134.257934.585834.66435.2598
Shadow Nu
1.491251.635251.664121.671771.698891.705991.711.769831.839081.884631.97651
Tcm Name2
Citrus medica LLonicera japonicaMA HUAPI JIU HUAQING HAOZHANG MU Zanthoxylum bungeanum油松Pinus tabulaefomis艾叶AI YE
V Adj Equ
132.757144.66682.768693.6032
V Adj Mag
110.039160172.97498.1075
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/胡荽/structure/cis-linalool oxide.mol2/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/香薷/structure/9-epi-(E)-caryophyllene.mol2/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/香薷/structure/isocaryophyllene.mol2/TCM_database/15.祛风湿药(23-26)/1.祛风湿散寒药(13-13)/松节/油松Pinus tabulaefomis/Structure/3D/beta-Caryophyllene.mol2/TCM_database/17.温里药(11-13)/丁香/structure/3D/Caryophyllene.mol2/TCM_database/17.温里药(11-13)/花椒/Zanthoxylum bungeanum/structure/cis-linalool oxide.mol2/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/金银花/Lonicera japonica/structure/beta-caryophyllene.mol2/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/金银花/Lonicera japonica/structure/linalool oxide.mol2/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/鱼腥草/structure/caryophyllene.mol2/TCM_database/7.止血药(25-26)/4.温经止血药(3-3)/艾叶/structure/caryophyllene.mol2/TCM_database/2.清热药(64-64)/5.清虚热药(5-5)/青蒿/structure/beta-caryophyllene.mol2/TCM_database/2003_3d_all/4363.mol2/TCM_database/2007_3d_all/03241.mol2/TCM_database/2007_3d_all/03242.mol2/TCM_database/2007_3d_all/12853.mol2/TCM_database/5.理气药(22-22)/香橼/Citrus medica L/Structures/beta-caryophyllene.mol2
Reference
1, 2, 11, 658, 660, 5129, 5391, 55016, 660658658, 5391
Chi V 3 Ch
00.11785
Dipole Mag
00.402081.05952.61258
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
09.499.5969.685
Es Sum Ss O
05.3985.5675.694
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.980111.95078.75389.74576
Kappa 2 Am
2.856852.954123.808224.77256
Kappa 3 Am
1.817412.044172.090762.149622.91153
Num Hdonors
01
Num Chains
45
Num Rings3
01
Num Rings4
01
Num Rings5
01
Num Rings6
01
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
3.5763.6683.7244.3014.355
Es Sum Dds N
0
Es Sum Ds Ch
1.5851.7991.8182.4192.432
Es Sum Dss C
03.1073.135
Es Sum S Ch3
3.825.5745.9127.0977.144
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-270.947-324.112-334.502-374.607-381.611-382.336-383.785-385.234-386.683-390.065-413.734
Jurs Dpsa 3
20.544821.055221.243521.278521.375621.388421.776323.643732.324634.791339.8302
Jurs Fnsa 1
0.927580.950930.991481
Jurs Fnsa 2
-0.75409-0.81108-0.95365-1.00034-1.0427
Jurs Fnsa 3
-0.05466-0.05485-0.05528-0.05536-0.05576-0.05583-0.05595-0.05715-0.09425-0.10408-0.10656
Jurs Fpsa 1
00.008510.049060.07241
Jurs Fpsa 2
00.002180.012560.01796
Jurs Fpsa 3
00.000740.004270.00573
Jurs Pnsa 1
293.892337.401341.743374.607381.611382.336383.785385.234386.683390.065413.734
Jurs Pnsa 2
-282.486-287.768-288.315-289.407-290.5-291.593-294.143-302.149-335.571-354.829-359.497
Jurs Pnsa 3
-20.5448-21.0552-21.2435-21.2785-21.3756-21.3884-21.7763-23.6437-32.0726-32.9754-38.2931
Jurs Ppsa 1
017.63142.8983122.945
Jurs Ppsa 3
00.251991.537121.81594
Jurs Wnsa 1
114.817122.814140.331145.627146.181147.291148.405149.524152.151171.17693.1156
Jurs Wnsa 2
-105.821-109.816-110.233-111.07-111.911-112.754-114.735-120.748-129.194-138.837-95.7319
Jurs Wnsa 3
-10.4478-10.9143-13.7616-7.69624-8.11117-8.12012-8.15294-8.17757-8.26559-8.49418-9.78221
Jurs Wpsa 1
00.986296.336287.26981
Jurs Wpsa 3
00.085750.55240.57535
Num Pi Bonds
0
Tcm Name En
Artemisia annuaCamphortreeCelery WormwoodCoriandrum sativum L.Eugenia caryopyhllataEuropean Hop Female-flowerHemp Fimble Flower*Houttuynia cordataLonicera confuse;Atractylodes macrocephala Koidz.Mosla chinensisPricklyash peelSong jie (pine node); Eugenia caryopyhllataXIANG YUAN
Level1 Name
1.解表药(28-28)15.祛风湿药(23-26)17.温里药(11-13)2.清热药(64-64)5.理气药(22-22)
Level2 Name
1.发散风寒药(16-16)1.祛风湿散寒药(13-13)3.清热解毒药(30-30)5.清虚热药(5-5)
Admet Psa 2 D
029.745
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
01
Es Count Ss O
01
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.6351.6921.8586.4816.515
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.056-0.2160.3231.7273.63
Es Sum Sss Nh
0
Es Sum Ssss C
-0.406-0.696-0.96700.567
Es Sum Ssss N
0
Nplus O Count
02
Num H Donors
01
Admet Alog P98
1.2281.4334.7535.255
Admet Ext Ppb
-2.50046-4.39842-5.259212.734953.51556
Drug Likeness
0.4450.5010.5830.641
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
02
Es Count S Ch3
23
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
012
Num Fragments
1
Num Hydrogens
16182426
Num Ring Bonds
12356
Organic Count
11121516
Rad Of Gyration
1.448631.542351.814381.827041.875971.883781.887421.89171.893971.908372.19961
Shadow Xyfrac
0.590180.627510.634790.646850.652530.669420.678030.680.68020.707190.7156
Shadow Xzfrac
0.635790.649410.653080.668880.671890.678430.6880.700540.710970.73060.73605
Shadow Yzfrac
0.615050.657930.66020.664280.670380.675960.679060.679460.681460.730510.74731
Strain Energy
1.5110.915.8317.1920.7627.8730.1332.044.455.98.48
Es Count Ss Ch2
25
Es Count Ss Nh2
0
Es Count Sss Ch
124
Es Count Sss Nh
0
Es Count Ssss C
012
Es Count Ssss N
0
Molecular Mass
156.115170.131204.188218.203
Molecular Sasa
330.541343.383411.971438.996
Num Metal Atoms
0
Num Rings9 Plus
01
Shadow Xlength
10.093610.198610.361710.732810.733410.90649.388359.447429.633619.716679.93648
Shadow Ylength
6.109286.870327.284128.348068.354418.360238.537978.598248.611158.64968.71249
Shadow Zlength
5.430155.490165.4985.677095.836285.891185.94135.943685.964056.295616.39297
Level1 Name En
exterior-releasing medicinalheat-clearing medicinalinterior-warming medicinalqi-regulating medicinalwind-dampness dispelling medicinal
Level2 Name En
deficiency heatclearing medicinalheat-clearing and detoxicating medicinalwind-cold-dispersingwind-dampness dispelling and cold dispersing medicinal
Admet Bbb Level
02
Isomeric Smiles
C/C/1=C/CCC(=C)[C@H]2CC([C@@H]2CC1)(C)CC/C/1=C/CCC(=C)[C@H]2CC([C@H]2CC1)(C)CC/C/1=C\CCC(=C)[C@@H]2CC([C@@H]2CC1)(C)CC/C/1=C\CCC(=C)[C@H]2CC([C@@H]2CC1)(C)CC/C/1=C\CCC(=C)[C@H]2CC([C@H]2CC1)(C)CCC1(CCC(O1)C(C)(C)O)C=CCC1([C@@H](CC[C@@H](O1)C=C)O)CC[C@@]1(CC[C@H](O1)C(C)(C)O)C=CC[C@]1(CC[C@@H](O1)C(C)(C)O)C=CC[C@]1(CC[C@H](O1)C(C)(C)O)C=CC[C@]12CC[C@H]3[C@@H](CC3(C)C)C(=C)CC[C@@H]1O2
Molecular Savol
284.269294.222350.705373.313
Molecule Weight
156.25170.25170.28204.355204.39220.39
Num Atom Classes
10111416
Num Bridge Bonds
0
Num H Acceptors
02
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.323034-0.371397-4.47099-4.63324-5.82638
Admet Solubility
-1.445-1.479-1.679-5.688-6.041
Canonical Smiles
CC1(C(CCC(O1)C=C)O)CCC1(CC2C1CCC3(C(O3)CCC2=C)C)CCC1(CCC(O1)C(C)(C)O)C=CCC1=CCCC(=C)C2CC(C2CC1)(C)C
Herb Alias Names
Linalool oxide BLinalool oxide, cis-SCHEMBL11537314DTXSID5088120511063-77-7NS000819173,7-Dimethyl-1,6-octadien-3-ol epoxy deriv., cis-1,6-Octadien-3-ol, 3,7-dimethyl-, epoxy deriv., cis-rel-(2R,5S)-5-Ethenyltetrahydro-I+/-,I+/-,5-trimethyl-2-furanmethanol
Minimized Energy
14.2846.5446.9148.5154.555.7956.7861.4462.7663.099.62
Molecular Weight
156.120170.130204.190218.200220.180
Molecular Volume
144.74159.83163.26203.39204.08204.42204.77205.11205.79218.83
Molecular Weight
156.222170.249170.25170.25 g/mol204.35204.35 g/mol204.351218.378
Molecule Formula
C10H18O2C15H24
Num Macro Chains
0
Molecular Formula
C10H18O2C15H24C15H24OC16H26C9H16O2
Molecular Formula
C10H18O2C15H24C16H26C9H16O2
Molecular Formula
C10H18O2C15H24C15H24OC9H16O2
Num Rotatable Bonds
012
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
11121516
Num Explicit Bonds
11121617
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1737.07.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0124
Molecular Polar Sasa
058.1836
Num Bridge Head Atoms
0
Num Chain Assemblies
234
Num Meso Stereo Atoms
0
Molecular Solubility
-1.645-2.156-2.158-4.444-4.458
Admet Ext Hepatotoxic
-5.76072-6.9506-7.128-8.50814-9.15233
Admet Unknown Alog P98
0
Molecular Surface Area
188.42213.77217.07251.28257.76
Num Explicit Hydrogens
0
Num H Donors Lipinski
01
Num Pseudo Stereo Atoms
0
Admet Absorption Level
01
Admet Solubility Level
124
Admet Ext Ppb#Prediction
01
Num H Acceptors Lipinski
02
Molecular Polar Surface Area
029.4632.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
00.1690.176
Admet Ext Ppb Applicability#Md
10.137810.883610.95158.259458.26945
Fda Maximum Daily Dose (Fdamdd)
0.0130.0530.4460.4610.5230.5320.6340.8340.930
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.663310.927712.143112.155512.2732
Admet Ext Ppb Applicability#Mdpvalue
0.5121250.5476060.8685490.9999290.999933
Molecular Fractional Polar Surface Area
00.1370.150.156
Admet Ext Hepatotoxic Applicability#Md
10.172710.302510.75718.887048.88823
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001620.0021010.0021590.0252960.040537
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.0130360.0446870.0610690.5138230.514434
Quantitative Estimate Of Drug Likeness（Qed）
0.4450.5010.5450.5830.643