Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 2Herb: 12Ingredient: 1Meta-analysis: 3Reference: 2Target: 12Links: 31
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12150
- Core Entity Id
- 16674
- Source Entity Count
- 1
- Preferred Name
- Δ-elemene
- Name En
- Pubchem Id
- 10583
- Smiles Canonical
- C=C[C@]1(C)CC[C@H](C(=C)C)C[C@@H]1C(=C)C
- Molecular Formula
- C15H24
- Molecular Weight
- 120.1510
- Inchikey
- BQSLMQNYHVFRDT-GJZGRUSLSA-N
- Inchi
- InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,10-11,14H,1,4,8-9H2,2-3,5-6H3/t14-,15+/m1/s1
- Isomeric Smiles
- C1=CC=C(C=C1)CC=O
- Cas Id
- 515-13-9
- Ob Score
- 21.4700
- Mol Logp
- 1.4280
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5390
- Polar Surface Area
- 0.0000
- Molecular Volume
- 204.7700
- Alogp
- 1.5160
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)-Cis-.Beta.-Elemene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(1R,2R,4S)-2,4-Diisopropenyl-1-Methyl-1-Vinylcyclohexane
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(3S,4R)-3-Isopropenyl-1-Isopropyl-4-Methyl-4-Vinylcyclohexene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
-Cis-.Beta.-Elemene Diastereomer
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Benzene Acetaldehyde
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Cyclohexane, 1-Ethenyl-1-Methyl-2,4-Bis(1-Methylethenyl)-, (1R,2R,4S)-Rel-
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Deta-Elemene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Elemene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Hyacinthin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+)-α-elemene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-Cis-Beta-Elemene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(-)-beta-elemene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-beta-elemene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-cis-beta-Elemene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-cis-beta-elemene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(-)-cis-beta-elemene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1R,2R,4S)-2,4-Diisopropenyl-1-Methyl-1-Vinylcyclohexane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(1R,2R,4S)-2,4-diisopropenyl-1-methyl-1-vinylcyclohexane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1R,2R,4S)-2,4-diisopropenyl-1-methyl-1-vinylcyclohexane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1r,2r,4s)-2,4-diisopropenyl-1-methyl-1-vinylcyclohexane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1r,2r,4s)-2,4-diisopropenyl-1-methyl-1-vinylcyclohexane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3S,4R)-3-Isopropenyl-1-Isopropyl-4-Methyl-4-Vinylcyclohexene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(3S,4R)-3-isopropenyl-1-isopropyl-4-methyl-4-vinylcyclohexene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3S,4R)-3-isopropenyl-1-isopropyl-4-methyl-4-vinylcyclohexene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(3s,4r)-3-isopropenyl-1-isopropyl-4-methyl-4-vinylcyclohexene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3s,4r)-3-isopropenyl-1-isopropyl-4-methyl-4-vinylcyclohexene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
-Cis-.Beta.-Elemene Diastereomer
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
-cis-.beta.-Elemene diastereomer
Role
preferred
Source
TCMBank
Preferred
Yes
Name
-cis-beta-elemene diastereomer
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
-cis-beta-elemene diastereomer
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,3,11-elematriene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,3,11-elematriene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,3,11-elematriene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Benzene Acetaldehyde
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Benzene acetaldehyde
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Benzene acetaldehyde
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Beta-Elemene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Beta-elemene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Beta-elemene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cyclohexane, 1-Ethenyl-1-Methyl-2,4-Bis(1-Methylethenyl)-, (1R,2R,4S)-Rel-
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Deta-Elemene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Deta-elemene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Deta-elemene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hyacinthin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hyacinthin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hyacinthin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hyacinthin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Phenylacetaldehyde
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Phenylacetaldehyde
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Phenylacetaldehyde
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Phenylacetaldehyde
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
benzene acetaldehyde
Role
preferred
Source
TCMBank
Preferred
Yes
Name
benzeneacetaldehyde
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
deta-elemene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
deta-elemene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Δ-Elemene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Δ-elemene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Δ-elemene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
β-Elemene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
三七
Role
TCM_name
Source
TCMBank
Preferred
No
Name
人参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
没药
Role
TCM_name
Source
TCMBank
Preferred
No
Name
红柴胡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
莪朮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
香橼; 花椒; 川芎
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Citrus medica L; Zanthoxylum bungeanum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
HONG CHAI HU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
PU(2) TAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
REN SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
SAN QI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
温郁金Curcuma wenyujin
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Curcuma
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Ginseng
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
MO YAO
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Red Thorowax
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Sanchi
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
XIANG YUAN; Pricklyash peel; CHUAN XIONG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+/-)-beta-Elemene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(- )-bete-elemene
Role
alias
Source
HERB_v2
Preferred
No
Name
(- )-bete-elemene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R,4S)-1-Methyl-2,4-di(prop-1-en-2-yl)-1-vinylcyclohexane
Role
alias
Source
SymMap_v2
Preferred
No
Name
(1R,2R,4S)-1-ethenyl-1-methyl-2,4-di(prop-1-en-2-yl)cyclohexane
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,2R,4S)-2,4-diisopropenyl-1-methyl-1-vinyl-cyclohexane
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,2S,4R)-1-ethenyl-1-methyl-2,4-di(prop-1-en-2-yl)cyclohexane
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,2S,4R)-2,4-diisopropenyl-1-methyl-1-vinylcyclohexane
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,2R,4R)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2R,4R)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2R,4R)-1-ethenyl-1-methyl-2,4-di(prop-1-en-2-yl)cyclohexane
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,2R,4R)-2,4-diisopropenyl-1-methyl-1-vinyl-cyclohexane
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,2S,4R)-1-methyl-2,4-di(prop-1-en-2-yl)-1-vinylcyclohexane
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2S,4R)-1-methyl-2,4-di(prop-1-en-2-yl)-1-vinylcyclohexane
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1s,2r,4r)-2,4-diisopropenyl-1-methyl-1-vinylcyclohexane
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1s,2r,4r)-2,4-diisopropenyl-1-methyl-1-vinylcyclohexane
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,4R)-1-isopropyl-4-methyl-3-(prop-1-en-2-yl)-4-vinylcyclohexene
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,4R)-1-isopropyl-4-methyl-3-(prop-1-en-2-yl)-4-vinylcyclohexene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,4R)-4-ethenyl-4-methyl-1-propan-2-yl-3-prop-1-en-2-ylcyclohexene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,4R)-4-ethenyl-4-methyl-1-propan-2-yl-3-prop-1-en-2-ylcyclohexene
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,trans)-1-isopropyl-4-methyl-3-(prop-1-en-2-yl)-4-vinylcyclohexene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,trans)-1-isopropyl-4-methyl-3-(prop-1-en-2-yl)-4-vinylcyclohexene
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R-trans)-4-ethenyl-4-methyl-3-(1-methylethenyl)-1-(1-methylethyl)-cyclohexene
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R-trans)-4-ethenyl-4-methyl-3-(1-methylethenyl)-1-(1-methylethyl)-cyclohexene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,4R)-3-isopropenyl-1-isopropyl-4-methyl-4-vinyl-cyclohexene
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,4R)-4-ethenyl-4-methyl-1-propan-2-yl-3-prop-1-en-2-yl-cyclohexene
Role
alias
Source
TCMBank
Preferred
No
Name
(R,R)-1-isopropyl-4-methyl-3-(prop-1-en-2-yl)-4-vinylcyclohexene
Role
alias
Source
HERB_v2
Preferred
No
Name
(R,R)-1-isopropyl-4-methyl-3-(prop-1-en-2-yl)-4-vinylcyclohexene
Role
alias
Source
itcmdb_public
Preferred
No
Name
-cis-.beta.-Elemene diastereomer
Role
alias
Source
itcmdb_public
Preferred
No
Name
.beta.-Elemen
Role
alias
Source
HERB_v2
Preferred
No
Name
.beta.-Elemen
Role
alias
Source
itcmdb_public
Preferred
No
Name
.beta.-Elemen
Role
alias
Source
SymMap_v2
Preferred
No
Name
.beta.-Elemene
Role
alias
Source
HERB_v2
Preferred
No
Name
.beta.-Elemene
Role
alias
Source
SymMap_v2
Preferred
No
Name
.beta.-Elemene enantiomer
Role
alias
Source
itcmdb_public
Preferred
No
Name
.beta.-Elemene enantiomer
Role
alias
Source
SymMap_v2
Preferred
No
Name
.beta.-Elemene enantiomer
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Ethenyl-1-methyl-2,4-bis(1-methylethenyl)-cyclohexane
Role
alias
Source
TCMBank
Preferred
No
Name
1-Oxo-2-phenylethane
Role
alias
Source
TCMBank
Preferred
No
Name
1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane
Role
alias
Source
HERB_v2
Preferred
No
Name
1-ethenyl-1-methyl-2-(1-methylethenyl)-4-(1-methylethylidene)-cyclohexane
Role
alias
Source
TCMBank
Preferred
No
Name
107395_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
11029-06-4
Role
alias
Source
HERB_v2
Preferred
No
Name
11029-06-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
110823-68-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
110823-68-2
Role
alias
Source
HERB_v2
Preferred
No
Name
122-78-1
Role
alias
Source
HERB_v2
Preferred
No
Name
122-78-1
Role
alias
Source
TCMBank
Preferred
No
Name
122-78-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
13833-25-5
Role
alias
Source
HERB_v2
Preferred
No
Name
13833-25-5
Role
alias
Source
SymMap_v2
Preferred
No
Name
13833-25-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4-Diisopropenyl-1-methyl-1-vinyl-cyclohexane
Role
alias
Source
TCMBank
Preferred
No
Name
2,4-Diisopropenyl-1-methyl-1-vinylcyclohexane
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4-Diisopropenyl-1-methyl-1-vinylcyclohexane
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4-Diisopropenyl-1-methyl-1-vinylcyclohexane, [1S-(1.alpha.,2.beta.,4.beta.)]-
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-Phenylethanal
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Phenylethanal
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Phenylethanal
Role
alias
Source
TCMBank
Preferred
No
Name
2-phenylacetaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
2-phenylacetaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
2-phenylacetaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
33880-83-0
Role
alias
Source
HERB_v2
Preferred
No
Name
33880-83-0
Role
alias
Source
SymMap_v2
Preferred
No
Name
33880-83-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
515-13-9
Role
alias
Source
HERB_v2
Preferred
No
Name
515-13-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
674819-49-9
Role
alias
Source
HERB_v2
Preferred
No
Name
674819-49-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
77800_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-02175
Role
alias
Source
TCMBank
Preferred
No
Name
AK608340
Role
alias
Source
SymMap_v2
Preferred
No
Name
AK658064
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS030573614
Role
alias
Source
SymMap_v2
Preferred
No
Name
Acetaldehyde,phenyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Acetaldehyde,phenyl- (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
BRD-K79565391-001-01-8
Role
alias
Source
HERB_v2
Preferred
No
Name
BRD-K79565391-001-01-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzeneacetaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzeneacetaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzylcarboxaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
C00601
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:132830
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:132830
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:16424
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:62855
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:62855
Role
alias
Source
HERB_v2
Preferred
No
Name
CTK0F3123
Role
alias
Source
SymMap_v2
Preferred
No
Name
Cyclohexane, 1-ethenyl-1-methyl-2,4-bis(1-methylethenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclohexane, 1-ethenyl-1-methyl-2,4-bis(1-methylethenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclohexane, 1-ethenyl-1-methyl-2,4-bis(1-methylethenyl)-, (1R,2R,4S)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Cyclohexane, 1-ethenyl-1-methyl-2,4-bis(1-methylethenyl)-, (1R,2R,4S)-rel-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclohexane, 1-ethenyl-1-methyl-2,4-bis(1-methylethenyl)-, (1R,2R,4S)-rel-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclohexane, 1-ethenyl-1-methyl-2,4-bis(1-methylethenyl)-, [1S-(1.alpha.,2.beta.,4.beta.)]-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Cyclohexane, 2,4-diisopropenyl-1-methyl-1-vinyl-, (1S,2R,4R)- (-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclohexane, 2,4-diisopropenyl-1-methyl-1-vinyl-, (1S,2R,4R)- (-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclohexane, 2,4-diisopropenyl-1-methyl-1-vinyl-, (1S,2R,4R)- (-)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
DELTA ELEMENE [WHO-DD]
Role
alias
Source
itcmdb_public
Preferred
No
Name
DELTA ELEMENE [WHO-DD]
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40431930
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40431930
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40431930
Role
alias
Source
SymMap_v2
Preferred
No
Name
EINECS 204-574-5
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 251-713-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 251-713-0
Role
alias
Source
HERB_v2
Preferred
No
Name
EN300-179368
Role
alias
Source
HERB_v2
Preferred
No
Name
EN300-179368
Role
alias
Source
itcmdb_public
Preferred
No
Name
Elemene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Elemene
Role
alias
Source
HERB_v2
Preferred
No
Name
FEMA No. 2974
Role
alias
Source
TCMBank
Preferred
No
Name
HY1
Role
alias
Source
TCMBank
Preferred
No
Name
Hyacinthin
Role
alias
Source
HERB_v2
Preferred
No
Name
Hyacinthin
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,13-14H,1-2,4,8-10H2,3,5-6H3/t13-,14+,15+/m1/s
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H
Role
alias
Source
TCMBank
Preferred
No
Name
Levo-beta-elemene
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCIOpen2_003602
Role
alias
Source
TCMBank
Preferred
No
Name
NSC406309
Role
alias
Source
TCMBank
Preferred
No
Name
O-Menth-8-ene, 4-isopropylidene-1-vinyl-
Role
alias
Source
TCMBank
Preferred
No
Name
OPFTUNCRGUEPRZ-RBSFLKMASA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
OPFTUNCRGUEPRZ-RBSFLKMASA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
OPFTUNCRGUEPRZ-ZNMIVQPWSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
Oxophenylethane
Role
alias
Source
HERB_v2
Preferred
No
Name
Oxophenylethane
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oxophenylethane
Role
alias
Source
TCMBank
Preferred
No
Name
PHENYLACETALDEHYDE
Role
alias
Source
TCMBank
Preferred
No
Name
Phenylacetaldehyde (natural)
Role
alias
Source
TCMBank
Preferred
No
Name
Phenylacetaldehyde solution
Role
alias
Source
TCMBank
Preferred
No
Name
Phenylacetic aldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenylacetic aldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
Phenylacetic aldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenylethanal
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenylethanal
Role
alias
Source
TCMBank
Preferred
No
Name
Phenylethanal
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-CWB1U36PIU
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-CWB1U36PIU
Role
alias
Source
itcmdb_public
Preferred
No
Name
W287407_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
W287415_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00895323
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-Tolualdehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Tolualdehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Tolualdehyde
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-Toluic aldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-Tolyaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
benzeneacetaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
c0210
Role
alias
Source
TCMBank
Preferred
No
Name
cis-.beta.-Elemene diastereomer
Role
alias
Source
HERB_v2
Preferred
No
Name
cyclohexane, 1-ethenyl-1-methyl-2,4-bis(1-methylethenyl)-, (1R,2S,4R)-
Role
alias
Source
TCMBank
Preferred
No
Name
delta-Elemene
Role
alias
Source
HERB_v2
Preferred
No
Name
delta-Elemene
Role
alias
Source
itcmdb_public
Preferred
No
Name
hyacinthin
Role
alias
Source
TCMBank
Preferred
No
Name
levo-.beta.-Elemene
Role
alias
Source
SymMap_v2
Preferred
No
Name
levo-.beta.-Elemene
Role
alias
Source
HERB_v2
Preferred
No
Name
phenylacetaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
phenylacetaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
γ- elemene
Role
alias
Source
TCMBank
Preferred
No
Name
γ-Elernene
Role
alias
Source
TCMBank
Preferred
No
Name
5.理气药(22-22); 17.温里药(11-13); 8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal; interior-warming medicinal; blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.活血止痛药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
4.破血消症药(6-6)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating analgesic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
blood-breaking mass-eliminating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Cis-.Beta.-Elemene(1R,2R,4S)-2,4-Diisopropenyl-1-Methyl-1-Vinylcyclohexane(3S,4R)-3-Isopropenyl-1-Isopropyl-4-Methyl-4-Vinylcyclohexene-Cis-.Beta.-Elemene DiastereomerBenzene AcetaldehydeCyclohexane, 1-Ethenyl-1-Methyl-2,4-Bis(1-Methylethenyl)-, (1R,2R,4S)-Rel-Deta-ElemeneElemeneHyacinthin(+)-α-elemene(-)-Cis-Beta-Elemene(-)-beta-elemene-cis-beta-elemene diastereomer1,3,11-elematrieneBeta-ElemenePhenylacetaldehydebenzeneacetaldehydeβ-Elemene三七人参没药红柴胡莪朮香橼; 花椒; 川芎Citrus medica L; Zanthoxylum bungeanumHONG CHAI HUPU(2) TAOREN SHENSAN QI温郁金Curcuma wenyujinCurcumaGinsengMO YAORed ThorowaxSanchiXIANG YUAN; Pricklyash peel; CHUAN XIONG(+/-)-beta-Elemene(- )-bete-elemene(1R,2R,4S)-1-Methyl-2,4-di(prop-1-en-2-yl)-1-vinylcyclohexane(1R,2R,4S)-1-ethenyl-1-methyl-2,4-di(prop-1-en-2-yl)cyclohexane(1R,2R,4S)-2,4-diisopropenyl-1-methyl-1-vinyl-cyclohexane(1R,2S,4R)-1-ethenyl-1-methyl-2,4-di(prop-1-en-2-yl)cyclohexane(1R,2S,4R)-2,4-diisopropenyl-1-methyl-1-vinylcyclohexane(1S,2R,4R)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane(1S,2R,4R)-1-ethenyl-1-methyl-2,4-di(prop-1-en-2-yl)cyclohexane(1S,2R,4R)-2,4-diisopropenyl-1-methyl-1-vinyl-cyclohexane(1S,2S,4R)-1-methyl-2,4-di(prop-1-en-2-yl)-1-vinylcyclohexane(1s,2r,4r)-2,4-diisopropenyl-1-methyl-1-vinylcyclohexane(3R,4R)-1-isopropyl-4-methyl-3-(prop-1-en-2-yl)-4-vinylcyclohexene(3R,4R)-4-ethenyl-4-methyl-1-propan-2-yl-3-prop-1-en-2-ylcyclohexene(3R,trans)-1-isopropyl-4-methyl-3-(prop-1-en-2-yl)-4-vinylcyclohexene(3R-trans)-4-ethenyl-4-methyl-3-(1-methylethenyl)-1-(1-methylethyl)-cyclohexene(3S,4R)-3-isopropenyl-1-isopropyl-4-methyl-4-vinyl-cyclohexene(3S,4R)-4-ethenyl-4-methyl-1-propan-2-yl-3-prop-1-en-2-yl-cyclohexene(R,R)-1-isopropyl-4-methyl-3-(prop-1-en-2-yl)-4-vinylcyclohexene.beta.-Elemen.beta.-Elemene.beta.-Elemene enantiomer1-Ethenyl-1-methyl-2,4-bis(1-methylethenyl)-cyclohexane1-Oxo-2-phenylethane1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane1-ethenyl-1-methyl-2-(1-methylethenyl)-4-(1-methylethylidene)-cyclohexane107395_ALDRICH11029-06-4110823-68-2122-78-113833-25-52,4-Diisopropenyl-1-methyl-1-vinyl-cyclohexane2,4-Diisopropenyl-1-methyl-1-vinylcyclohexane2,4-Diisopropenyl-1-methyl-1-vinylcyclohexane, [1S-(1.alpha.,2.beta.,4.beta.)]-2-Phenylethanal2-phenylacetaldehyde33880-83-0515-13-9674819-49-977800_FLUKAAI3-02175AK608340AK658064AKOS030573614Acetaldehyde,phenyl-Acetaldehyde,phenyl- (8CI)BRD-K79565391-001-01-8BenzylcarboxaldehydeC00601CHEBI:132830CHEBI:16424CHEBI:62855CTK0F3123Cyclohexane, 1-ethenyl-1-methyl-2,4-bis(1-methylethenyl)-Cyclohexane, 1-ethenyl-1-methyl-2,4-bis(1-methylethenyl)-, (1R,2R,4S)-Cyclohexane, 1-ethenyl-1-methyl-2,4-bis(1-methylethenyl)-, [1S-(1.alpha.,2.beta.,4.beta.)]-Cyclohexane, 2,4-diisopropenyl-1-methyl-1-vinyl-, (1S,2R,4R)- (-)-DELTA ELEMENE [WHO-DD]DTXSID40431930EINECS 204-574-5EINECS 251-713-0EN300-179368FEMA No. 2974HY1InChI=1/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,13-14H,1-2,4,8-10H2,3,5-6H3/t13-,14+,15+/m1/sInChI=1/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6HLevo-beta-elemeneNCIOpen2_003602NSC406309O-Menth-8-ene, 4-isopropylidene-1-vinyl-OPFTUNCRGUEPRZ-RBSFLKMASA-NOPFTUNCRGUEPRZ-ZNMIVQPWSA-NOxophenylethanePhenylacetaldehyde (natural)Phenylacetaldehyde solutionPhenylacetic aldehydePhenylethanalUNII-CWB1U36PIUW287407_ALDRICHW287415_ALDRICHZINC00895323alpha-Tolualdehydealpha-Toluic aldehydealpha-Tolyaldehydec0210cis-.beta.-Elemene diastereomercyclohexane, 1-ethenyl-1-methyl-2,4-bis(1-methylethenyl)-, (1R,2S,4R)-delta-Elemenelevo-.beta.-Elemeneγ- elemeneγ-Elernene5.理气药(22-22); 17.温里药(11-13); 8.活血化瘀药(33-33)8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinalqi-regulating medicinal; interior-warming medicinal; blood-activating and stasis-resolving medicinal1.活血止痛药(7-7)4.破血消症药(6-6)blood-activating analgesic medicinalblood-breaking mass-eliminating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
11029-06-4122-78-120307-84-033880-83-0515-13-9
Herb
HBIN000992HBIN003050HBIN009636HBIN017753HBIN018094HBIN020820HBIN020821HBIN020823HBIN023501HBIN029648HBIN039498HBIN049216
Npass
NPC105246NPC108779NPC17908NPC190232NPC208075NPC212695NPC288922NPC290988NPC36408NPC61504
Tcmid
1707623173232792329524922337903379734313355283707037529380283985967396740674267439695
Tcmsp
MOL000204MOL000714MOL000908MOL000909MOL000925MOL001303MOL002524MOL004237MOL004262MOL012889
Sym Map
SMIT00086SMIT00428SMIT01098SMIT01563SMIT02852SMIT03255SMIT03408SMIT03747SMIT04743SMIT13614SMIT15232SMIT18326SMIT22543SMIT23223
Tcm Id
181046606297638363919570
Pub Chem
105831200438312309449641756643115164311526918391970444559859094998
Tcmbank
TCMBANKIN003509TCMBANKIN006258TCMBANKIN013032TCMBANKIN014539TCMBANKIN026797TCMBANKIN027416TCMBANKIN030519TCMBANKIN040892TCMBANKIN041837TCMBANKIN042221TCMBANKIN043469TCMBANKIN045483TCMBANKIN055847TCMBANKIN057673TCMBANKIN057769TCMBANKIN058334TCMBANKIN058694
Etcm Ingredient
(+)-α-elemene(-)-beta-elemene(-)-β-Elemene(1R,2R,4S)-2,4-diisopropenyl-1-methyl-1-vinylcyclohexane(3S,4R)-3-isopropenyl-1-isopropyl-4-methyl-4-vinylcyclohexenebenzeneacetaldehydedeta-elemeneα-elemeneγ-Elemeneδ-elemene
Itcmdb Generated
ITX-INGREDIENT-031A76BAF0DFITX-INGREDIENT-078019789386ITX-INGREDIENT-1C043F645507ITX-INGREDIENT-2094FBEF099DITX-INGREDIENT-2E5E590E264CITX-INGREDIENT-34DB7FE1C1AAITX-INGREDIENT-496907009C1DITX-INGREDIENT-4D24322E2BF8ITX-INGREDIENT-58AAF90322BBITX-INGREDIENT-6298118B001CITX-INGREDIENT-6490A865BD6EITX-INGREDIENT-9A7651895257ITX-INGREDIENT-9FC11B6CF481ITX-INGREDIENT-A14C8CDBA6E2ITX-INGREDIENT-ACD82D91B91DITX-INGREDIENT-AD2449C4CA17ITX-INGREDIENT-B02111478064ITX-INGREDIENT-B733A328BC04ITX-INGREDIENT-CB9656FA4882ITX-INGREDIENT-D99C94BD2BC9ITX-INGREDIENT-DDE88497BA5FITX-INGREDIENT-FE2B6DFFD268
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.419383.323233.64022
Jx
2.693592.82952.87533.9882
Jy
2.727982.82952.87533.9882
Bic
0.65380.796950.813030.89058
Cic
0.266660.583650.75054
Phi
2.021923.592153.806897.11345
Sic
0.763230.85060.93174
Log D
1.5164.7884.9845.614
Sc 0
159
Sc 1
14159
Sc 2
101722
Type
Blood ingredientsBlood ingredients,Other ingredientsOther ingredients
Alog P
1.5164.7884.9845.614
Chi 0
11.637811.84496.52709
Chi 1
4.431856.90376.96843
Chi 2
3.292716.066066.63656
In Ch I
InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,10-11,14H,1,4,8-9H2,2-3,5-6H3/t14-,15+/m1/s1InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,10-11,14H,1,4,8-9H2,2-3,5-6H3/t14-,15-/m0/s1InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,13-14H,1-2,4,8-10H2,3,5-6H3InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,13-14H,1-2,4,8-10H2,3,5-6H3/t13-,14+,15-/m0/s1InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,13-14H,1-2,4,8-10H2,3,5-6H3/t13-,14+,15-/m1/s1InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,13-14H,1-2,4,8-10H2,3,5-6H3/t13-,14-,15-/m1/s1InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,14H,1,4,8-10H2,2-3,5-6H3/t14-,15-/m0/s1InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2
Mol Wt
120.151204.3569999999999204.357
Pmi X
13.429766.381177.824881.397185.968585.975
Cas Id
515-13-9
Energy
13.7318.1319.7720.1620.628.53
Sc 3 C
148
Sc 3 P
111627
Smiles
C([C@@]1([H])C([H])([H])C([H])([H])[C@](C([H])=C([H])[H])(C([H])([H])[H])[C@@]([H])(C(C([H])([H])[H])=C([H])[H])C1([H])[H])(C([H])([H])[H])=C([H])[H]C([H])([H])=C([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(C([H])([H])[H])=C([H])[H]C1=CC=C(C=C1)CC=OCC(=C)C1CCC(C(C1)C(=C)C)(C)C=C[C@@]1(C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(C(C([H])([H])[H])=C([H])[H])C([H])([H])[C@@]1([H])C(C([H])([H])[H])=C([H])[H][C@@]1([H])(C(C([H])([H])[H])=C([H])[H])[C@@](C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C1([H])[H][C@]1([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])[C@@]([H])(C(=C([H])[H])C([H])([H])[H])[C@](C([H])([H])[H])(C(=C([H])[H])[H])C([H])([H])C1([H])[H]
Zagreb
386274
37 Flag
37
Chi 3 C
0.204121.196921.75377
Chi 3 P
2.421663.784795.09331
Chi V 0
10.474710.681810.84495.07945
Chi V 1
2.908185.848355.893016.19415
Chi V 2
1.856384.829395.426535.88735
C Count
158
Kappa 1
13.0667157.11111
Kappa 2
3.924.888428.18685
Kappa 3
2.380162.765437.875
Mol Log P
1.4284.7472000000000054.891300000000005
N Count
0
O Count
01
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1v1,v2v2
Alog P Mr
36.4468.22668.44870.206
Chi 3 Ch
0
Dipole X
-0.0000101.45441
Dipole Y
-0.40061-1e-050
Dipole Z
-0.00001-0.00029-1e-050
Iac Mean
0.947430.961231.26393
In Ch Ikey
BQSLMQNYHVFRDT-GJZGRUSLSA-NDTUQWGWMVIHBKE-UHFFFAOYSA-NMXDMETWAEGIFOE-CABCVRRESA-NMXDMETWAEGIFOE-GJZGRUSLSA-NOPFTUNCRGUEPRZ-QLFBSQMISA-NOPFTUNCRGUEPRZ-RBSFLKMASA-NOPFTUNCRGUEPRZ-UHFFFAOYSA-NOPFTUNCRGUEPRZ-ZNMIVQPWSA-N
Is Chiral
0
Ob Score
21.4721.470393323.5623.5602557223.56025623.7859225323.78592325.6336234325.63427.56627.5663965927.56639728.38180428.3818042228.38228.62128.62134228.6213424529.84629.8462656438.64638.64648538.646485025.5787898235.578795.579
Suppress
0
Tcm Name
三七人参没药红柴胡荆芥莪朮青蒿香橼; 花椒; 川芎
Admet Bbb
0.0411.3261.3861.581
Chi V 3 C
0.117850.834161.347411.49895
Chi V 3 P
1.161862.989334.105834.39228
Es Sum D O
09.974
Es Sum T N
0
E Adj Equ
130.454160.41465.3143
E Adj Mag
172.974240.21586.4386
Hba Count
01
Hbd Count
0
Iac Total
21.486937.488238.8448
Jurs Rasa
0.805911
Jurs Rncg
0.112810.120180.123960.46807
Jurs Rncs
24.77516.299076.729926.734496.879636.9461
Jurs Rpcg
00.81437
Jurs Rpcs
021.046
Jurs Rpsa
00.19408
Jurs Sasa
272.719386.925391.755393.205397.794445.857
Jurs Tasa
219.789386.925391.755393.205397.794445.857
Jurs Tpsa
052.9302
Num Atoms
159
Num Bonds
14159
Num Rings
01
Shadow Xy
38.018756.81558.739459.012360.631168.8034
Shadow Xz
25.694438.877938.926341.113844.595849.0652
Shadow Yz
16.157430.845234.585434.587135.156635.3557
Shadow Nu
1.676361.676581.739311.773672.783042.91485
Tcm Name2
Citrus medica L; Zanthoxylum bungeanumCitrus spp.HONG CHAI HUJING JIEPU(2) TAOREN SHENSAN QI温郁金Curcuma wenyujin
V Adj Equ
121.951127.46561.9006
V Adj Mag
134.606147.20775.0586
Mol2 Path
/TCM_database/2.清热药(64-64)/5.清虚热药(5-5)/青蒿/structure/(-)-beta-elemene.mol2/TCM_database/2003_3d_all/2686.mol2/TCM_database/2007_3d_all/06741.mol2/TCM_database/2007_3d_all/06742.mol2/TCM_database/2007_3d_all/06743.mol2/TCM_database/2007_3d_all/09696.mol2/TCM_database/2007_3d_all/17090.mol2/TCM_database/5.理气药(22-22)/香橼/Citrus medica L/Structures/beta-elemene.mol2; /TCM_database/17.温里药(11-13)/花椒/Zanthoxylum bungeanum/structure/1-Ethenyl-1-methyl-2,4-bis(1-methylethenyl)-cyclohexane.mol2; /TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/川芎/structure/1-Ethenyl-1-methyl-2,4-bis(1-methylethenyl)-cyclohexane.mol2/TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/没药/Structures/beta-elemene.mol2/TCM_database/8.活血化瘀药(33-33)/4.破血消症药(6-6)/莪朮/温郁金Curcuma wenyujin/Structure/beta-elemene.mol2
Reference
22, 5, 6602, 5, 660, 3932, 55012, 660660, 1521
Chi V 3 Ch
0
Dipole Mag
01.50857
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
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.290312.549114.226.01674
Kappa 2 Am
3.024444.384124.55047.50364
Kappa 3 Am
1.684392.420762.533597.18435
Num Hdonors
0
Num Chains
156
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
01
Num Rings7
0
Num Rings8
0
Es Count D O
01
Es Count T N
0
Es Sum Aa Ch
09.675
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
01.076
Es Sum Aas N
0
Es Sum D Ch2
011.85412.2248.185
Es Sum Dds N
0
Es Sum Ds Ch
0.9122.0352.1252.155
Es Sum Dss C
01.3352.5882.621
Es Sum S Ch3
06.4636.6099.206
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-159.202-386.925-391.756-393.205-397.794-445.857
Jurs Dpsa 3
26.558426.722326.818127.084729.947130.4272
Jurs Fnsa 1
0.791871
Jurs Fnsa 2
-0.5126-0.82659-0.85256-0.91096
Jurs Fnsa 3
-0.06718-0.0678-0.06825-0.06889-0.06932-0.09488
Jurs Fpsa 1
00.20812
Jurs Fpsa 2
00.03165
Jurs Fpsa 3
00.01493
Jurs Pnsa 1
215.96386.925391.755393.205397.794445.857
Jurs Pnsa 2
-139.795-328.81-329.876-333.995-335.23-406.158
Jurs Pnsa 3
-25.8729-26.5584-26.7224-26.8181-27.0847-30.4272
Jurs Ppsa 1
056.7587
Jurs Ppsa 3
04.07417
Jurs Wnsa 1
149.711153.472154.61158.24198.78958.8965
Jurs Wnsa 2
-127.637-130.799-130.844-131.814-181.089-38.1248
Jurs Wnsa 3
-10.3766-10.4044-10.63-10.6498-13.5662-7.05604
Jurs Wpsa 1
015.4792
Jurs Wpsa 3
01.1111
Num Pi Bonds
0
Tcm Name En
Artemisia annuaCurcumaFineleaf SchizonepetaGinsengMO YAORed Thorowax SanchiXIANG YUAN; Pricklyash peel; CHUAN XIONG
Level1 Name
2.清热药(64-64)5.理气药(22-22); 17.温里药(11-13); 8.活血化瘀药(33-33)8.活血化瘀药(33-33)
Level2 Name
1.活血止痛药(7-7)4.破血消症药(6-6)5.清虚热药(5-5)
Admet Psa 2 D
017.3
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
0
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.5283.6673.9264.779
Es Sum Ss Nh2
0
Es Sum Sss Ch
01.2541.2782.316
Es Sum Sss Nh
0
Es Sum Ssss C
00.2470.288
Es Sum Ssss N
0
Nplus O Count
01
Num H Donors
0
Admet Alog P98
1.5164.7884.9845.614
Admet Ext Ppb
-4.132330.807380.9085171.19574
Drug Likeness
0.5390.5620.582
Es Count Aa Ch
05
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
01
Es Count Aas N
0
Es Count D Ch2
023
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
012
Es Count S Ch3
034
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
01
Num Fragments
1
Num Hydrogens
24268
Num Ring Bonds
06
Organic Count
159
Rad Of Gyration
1.665211.674421.67451.699311.743633.23726
Shadow Xyfrac
0.545530.607950.63580.654560.68460.68772
Shadow Xzfrac
0.629620.678660.679590.684580.722810.79861
Shadow Yzfrac
0.625250.675750.688170.712880.77419
Strain Energy
14.594.094.194.374.54.7
Es Count Ss Ch2
134
Es Count Ss Nh2
0
Es Count Sss Ch
023
Es Count Sss Nh
0
Es Count Ssss C
01
Es Count Ssss N
0
Molecular Mass
120.058204.188206.203
Molecular Sasa
300.057417.682422.953453.419
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.644410.761914.06639.462639.798999.80021
Shadow Ylength
6.138038.394968.755698.756088.966079.26687
Shadow Zlength
3.400094.825745.845355.845386.067566.11988
Level1 Name En
blood-activating and stasis-resolving medicinalheat-clearing medicinalqi-regulating medicinal; interior-warming medicinal; blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating analgesic medicinalblood-breaking mass-eliminating medicinaldeficiency heatclearing medicinal
Admet Bbb Level
01
Isomeric Smiles
C1=CC=C(C=C1)CC=OCC(=C)C1CCC(C(C1)C(=C)C)(C)C=CCC(=C)[C@@H]1CC[C@@]([C@@H](C1)C(=C)C)(C)C=CCC(=C)[C@@H]1CC[C@@]([C@H](C1)C(=C)C)(C)C=CCC(=C)[C@H]1CC[C@]([C@H](C1)C(=C)C)(C)C=CCC(=C1CC[C@]([C@@H](C1)C(=C)C)(C)C=C)CCC(C)C1=C[C@@H]([C@@](CC1)(C)C=C)C(=C)CCC(C)C1=C[C@H]([C@@](CC1)(C)C=C)C(=C)C
Molecular Savol
265.778357.159359.468386.937
Molecule Weight
120.15120.16204.39
Num Atom Classes
14157
Num Bridge Bonds
0
Num H Acceptors
01
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.333781-0.763312-1.977950.026811
Admet Solubility
-1.849-5.232-5.295-5.466
Canonical Smiles
C1=CC=C(C=C1)CC=OCC(=C)C1CCC(C(C1)C(=C)C)(C)C=CCC(=C1CCC(C(C1)C(=C)C)(C)C=C)CCC(C)C1=CC(C(CC1)(C)C=C)C(=C)C
Minimized Energy
-0.8614.0415.415.9716.123.83
Molecular Weight
120.060204.190206.200
Molecular Volume
204.77205.45207.51209.91214.7198.78
Molecular Weight
120.149120.15 g/mol204.35204.351206.367
Molecule Formula
C15H24C8H8O
Num Macro Chains
0
Molecular Formula
C15H24C15H26C8H8O
Molecular Formula
C15H24C15H26C8H8O
Molecular Formula
C15H24C8H8O
Num Rotatable Bonds
23
Num Aromatic Bonds
06
Num Aromatic Rings
01
Num Explicit Atoms
159
Num Explicit Bonds
14159
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
01
Num Rotatable Bonds
238
Molecular Polar Sasa
043.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
13
Num Meso Stereo Atoms
0
Molecular Solubility
-1.959-4.574-4.828-4.849
Admet Ext Hepatotoxic
-4.61784-5.46627-5.62624-5.79819
Admet Unknown Alog P98
0
Molecular Surface Area
134.89266.96270.92280.9
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
01
Admet Solubility Level
24
Admet Ext Ppb#Prediction
01
Num H Acceptors Lipinski
01
Molecular Polar Surface Area
017.07
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
00.144
Admet Ext Ppb Applicability#Md
6.50398.646889.203189.68753
Fda Maximum Daily Dose (Fdamdd)
0.0300.0650.1780.3030.3190.5910.7180.7260.859
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.820710.941411.16417.64256
Admet Ext Ppb Applicability#Mdpvalue
0.9592130.9923980.9993991
Molecular Fractional Polar Surface Area
00.126
Admet Ext Hepatotoxic Applicability#Md
6.163118.375818.437579.46927
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0162430.0246670.0307070.873304
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.2432220.7325560.7587310.999948
Quantitative Estimate Of Drug Likeness（Qed）
0.5390.5620.5800.582