Relationship Network
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Herb: 12Ingredient: 1Target: 2Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22840
- Core Entity Id
- 28572
- Source Entity Count
- 1
- Preferred Name
- Isopinocarveol
- Name En
- Pubchem Id
- 102667
- Smiles Canonical
- C=C1[C@@H](O)C[C@H]2C[C@@H]1C2(C)C
- Molecular Formula
- C10H16O
- Molecular Weight
- 152.2370
- Inchikey
- LCYXQUJDODZYIJ-DJLDLDEBSA-N
- Inchi
- InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-9,11H,1,4-5H2,2-3H3/t7-,8+,9+/m0/s1
- Isomeric Smiles
- CC1([C@@H]2C[C@H]1C(=C)[C@@H](C2)O)C
- Cas Id
- 5947-36-4
- Ob Score
- 51.3830
- Mol Logp
- 1.9695
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5260
- Polar Surface Area
- 20.2300
- Molecular Volume
- 140.2800
- Alogp
- 1.8240
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)-Trans-Pinocarveol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(1R,3R,5R)-6,6-Dimethyl-2-Methylene-3-Norpinanol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(1R,3S,5R)-6,6-Dimethyl-2-Methylene-3-Norpinanol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(1S,3R,5S)-6,6-Dimethyl-2-Methylene-3-Norpinanol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Pinocarveol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(-)-trans-pinocarveol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-trans-pinocarveol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(-)-trans-pinocarveol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1R,3R,5R)-6,6-Dimethyl-2-Methylene-3-Norpinanol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(1R,3R,5R)-6,6-dimethyl-2-methylene-3-norpinanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,3S,5R)-6,6-Dimethyl-2-Methylene-3-Norpinanol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(1R,3S,5R)-6,6-dimethyl-2-methylene-3-norpinanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,3R,5S)-6,6-Dimethyl-2-Methylene-3-Norpinanol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(1S,3R,5S)-6,6-dimethyl-2-methylene-3-norpinanol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1S,3R,5S)-6,6-dimethyl-2-methylene-3-norpinanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1r,3r,5r)-6,6-dimethyl-2-methylene-3-norpinanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1r,3r,5r)-6,6-dimethyl-2-methylene-3-norpinanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1r,3s,5r)-6,6-dimethyl-2-methylene-3-norpinanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1r,3s,5r)-6,6-dimethyl-2-methylene-3-norpinanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1s,3r,5s)-6,6-dimethyl-2-methylene-3-norpinanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1s,3r,5s)-6,6-dimethyl-2-methylene-3-norpinanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isopinocarveol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isopinocarveol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pinocarveol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Trans-Pinocarveol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
isopinocarveol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
pinocarveol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
trans-Pinocarveol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
胡椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
花椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
青蒿;香附
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HU JIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Zanthoxylum schinifolium; Zanthoxylum bungeanum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Artemisia annua;XIANH FU
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
BIack Pepper
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Pricklyash peel
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-trans-Pinocarveol
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-trans-Pinocarveol
Role
alias
Source
SymMap_v2
Preferred
No
Name
(1R,3R,5R)-6,6-dimethyl-2-methylene-norpinan-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,3R,5R)-7,7-dimethyl-4-methylidene-bicyclo[3.1.1]heptan-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,3S,5R)-3-Hydroxy-6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptane
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,3S,5R)-3-Hydroxy-6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptane
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,3S,5R)-6,6-dimethyl-2-methylene-norpinan-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,3S,5R)-7,7-dimethyl-4-methylidenebicyclo[3.1.1]heptan-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,5beta)-6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptan-3alpha-ol
Role
alias
Source
SymMap_v2
Preferred
No
Name
(1R,5beta)-6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptan-3alpha-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(1R-(1alpha,3beta,5alpha))-6,6-Dimethyl-2-methylenebicyclo(3.1.1)heptan-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(1S)-(-)-trans-Pinocarveol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S)-(-)-trans-Pinocarveol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,3R,5S)-2(10)-Pinen-3-ol
Role
alias
Source
SymMap_v2
Preferred
No
Name
(1S,3R,5S)-6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptan-3-ol
Role
alias
Source
SymMap_v2
Preferred
No
Name
(1S,3R,5S)-6,6-dimethyl-2-methylene-norpinan-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,3R,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,3R,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,3R,5S)-7,7-dimethyl-4-methylidene-bicyclo[3.1.1]heptan-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(1r,3s,5r)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1r,3s,5r)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R)-6,6-DIMETHYL-2-METHYLIDENEBICYCLO[3.1.1]HEPTAN-3-OL
Role
alias
Source
SymMap_v2
Preferred
No
Name
(3R)-6,6-dimethyl-2-methylene-norpinan-3-ol
Role
alias
Source
SymMap_v2
Preferred
No
Name
(E)-Pinocarveol, (-)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
1674-08-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
1674-08-4
Role
alias
Source
HERB_v2
Preferred
No
Name
19894-98-5
Role
alias
Source
TCMBank
Preferred
No
Name
19894-98-5
Role
alias
Source
HERB_v2
Preferred
No
Name
19894-98-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
2(10)-Pinen-3-ol, (1S,3R,5S)-(-)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
2(10)-Pinen-3-ol, cis-
Role
alias
Source
TCMBank
Preferred
No
Name
2(10)-Pinen-3-ol, cis-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2(10)-Pinen-3-ol, cis-
Role
alias
Source
HERB_v2
Preferred
No
Name
2(10)-Pinen-3-ol, cis-
Role
alias
Source
SymMap_v2
Preferred
No
Name
20ZI248IAP
Role
alias
Source
HERB_v2
Preferred
No
Name
20ZI248IAP
Role
alias
Source
itcmdb_public
Preferred
No
Name
31P964S048
Role
alias
Source
HERB_v2
Preferred
No
Name
31P964S048
Role
alias
Source
itcmdb_public
Preferred
No
Name
547-61-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
547-61-5
Role
alias
Source
HERB_v2
Preferred
No
Name
6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptan-3-ol-, [1S-(1.alpha.,3.alpha.,5.alpha.)]-
Role
alias
Source
SymMap_v2
Preferred
No
Name
6712-79-4
Role
alias
Source
HERB_v2
Preferred
No
Name
6712-79-4
Role
alias
Source
SymMap_v2
Preferred
No
Name
6712-79-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
6712-79-4
Role
alias
Source
TCMBank
Preferred
No
Name
80613_ALDRICH
Role
alias
Source
SymMap_v2
Preferred
No
Name
80613_FLUKA
Role
alias
Source
SymMap_v2
Preferred
No
Name
993483H55R
Role
alias
Source
itcmdb_public
Preferred
No
Name
993483H55R
Role
alias
Source
HERB_v2
Preferred
No
Name
Bicyclo(3.1.1)heptan-3-ol, 6,6-dimethyl-2-methylene-, (1R,3R,5R)-rel-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bicyclo(3.1.1)heptan-3-ol, 6,6-dimethyl-2-methylene-, (1R,3R,5R)-rel-
Role
alias
Source
HERB_v2
Preferred
No
Name
Bicyclo(3.1.1)heptan-3-ol, 6,6-dimethyl-2-methylene-, (1R,3R,5R)-rel-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Bicyclo(3.1.1)heptan-3-ol, 6,6-dimethyl-2-methylene-, (1R,3R,5R)-rel-
Role
alias
Source
TCMBank
Preferred
No
Name
Bicyclo(3.1.1)heptan-3-ol, 6,6-dimethyl-2-methylene-, (1alpha,3beta,5alpha)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Bicyclo(3.1.1)heptan-3-ol, 6,6-dimethyl-2-methylene-, (1alpha,3beta,5alpha)-
Role
alias
Source
TCMBank
Preferred
No
Name
Bicyclo[3.1.1]heptan-3-ol, 6,6-dimethyl-2-methylene-, [1S-(1.alpha.,3.alpha.,5.alpha.)]-
Role
alias
Source
SymMap_v2
Preferred
No
Name
DTXSID00217419
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID00217419
Role
alias
Source
SymMap_v2
Preferred
No
Name
DTXSID00217419
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00217419
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 243-410-7
Role
alias
Source
TCMBank
Preferred
No
Name
Isopinocarveol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isopinocarveol
Role
alias
Source
HERB_v2
Preferred
No
Name
KB-00115
Role
alias
Source
SymMap_v2
Preferred
No
Name
L-trans-Pinocarveol
Role
alias
Source
SymMap_v2
Preferred
No
Name
L-trans-Pinocarveol
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-trans-Pinocarveol
Role
alias
Source
HERB_v2
Preferred
No
Name
LCYXQUJDODZYIJ-AMDVSUOASA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
Pinocarveol, cis-(+/-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pinocarveol, cis-(+/-)-
Role
alias
Source
TCMBank
Preferred
No
Name
Pinocarveol, cis-(+/-)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Pinocarveol, cis-(+/-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Pinocarveol, trans-(+)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Pinocarveol, trans-(+)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pinocarveol, trans-(-)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Q1Q22IWX84
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q1Q22IWX84
Role
alias
Source
HERB_v2
Preferred
No
Name
SMP2_000270
Role
alias
Source
TCMBank
Preferred
No
Name
STOCK1N-51374
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-0WG2C7KI43 component LCYXQUJDODZYIJ-HRDYMLBCSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-0WG2C7KI43 component LCYXQUJDODZYIJ-HRDYMLBCSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-31P964S048
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-31P964S048
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-31P964S048 component LCYXQUJDODZYIJ-HRDYMLBCSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-31P964S048 component LCYXQUJDODZYIJ-HRDYMLBCSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-Q1Q22IWX84
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-Q1Q22IWX84
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC00968034
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC4102279
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC4102279
Role
alias
Source
TCMBank
Preferred
No
Name
[1R-(1alpha,3beta,5alpha)]-6,6-dimethyl-2-methylenebicyclo[3.1.1]heptan-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
[1R-(1alpha,3beta,5alpha)]-6,6-dimethyl-2-methylenebicyclo[3.1.1]heptan-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
bmse000561
Role
alias
Source
SymMap_v2
Preferred
No
Name
cis-Pinocarveol
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-Pinocarveol
Role
alias
Source
HERB_v2
Preferred
No
Name
l-Pinocarveol
Role
alias
Source
itcmdb_public
Preferred
No
Name
l-Pinocarveol
Role
alias
Source
HERB_v2
Preferred
No
Name
l-Pinocarveol
Role
alias
Source
SymMap_v2
Preferred
No
Name
trans-(-)-Pinocarveol
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-pinocarveol
Role
alias
Source
TCMBank
Preferred
No
Name
17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
interior-warming medicinal
Role
level1_name_en
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
Aliases
Additional names normalized into the restored final schema.
(-)-Trans-Pinocarveol(1R,3R,5R)-6,6-Dimethyl-2-Methylene-3-Norpinanol(1R,3S,5R)-6,6-Dimethyl-2-Methylene-3-Norpinanol(1S,3R,5S)-6,6-Dimethyl-2-Methylene-3-NorpinanolPinocarveolTrans-Pinocarveol胡椒花椒青蒿;香附HU JIAOZanthoxylum schinifolium; Zanthoxylum bungeanumArtemisia annua;XIANH FUBIack PepperPricklyash peel(1R,3R,5R)-6,6-dimethyl-2-methylene-norpinan-3-ol(1R,3R,5R)-7,7-dimethyl-4-methylidene-bicyclo[3.1.1]heptan-3-ol(1R,3S,5R)-3-Hydroxy-6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptane(1R,3S,5R)-6,6-dimethyl-2-methylene-norpinan-3-ol(1R,3S,5R)-7,7-dimethyl-4-methylidenebicyclo[3.1.1]heptan-3-ol(1R,5beta)-6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptan-3alpha-ol(1R-(1alpha,3beta,5alpha))-6,6-Dimethyl-2-methylenebicyclo(3.1.1)heptan-3-ol(1S)-(-)-trans-Pinocarveol(1S,3R,5S)-2(10)-Pinen-3-ol(1S,3R,5S)-6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptan-3-ol(1S,3R,5S)-6,6-dimethyl-2-methylene-norpinan-3-ol(1S,3R,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-ol(1S,3R,5S)-7,7-dimethyl-4-methylidene-bicyclo[3.1.1]heptan-3-ol(1r,3s,5r)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-ol(3R)-6,6-DIMETHYL-2-METHYLIDENEBICYCLO[3.1.1]HEPTAN-3-OL(3R)-6,6-dimethyl-2-methylene-norpinan-3-ol(E)-Pinocarveol, (-)-1674-08-419894-98-52(10)-Pinen-3-ol, (1S,3R,5S)-(-)-2(10)-Pinen-3-ol, cis-20ZI248IAP31P964S048547-61-56,6-Dimethyl-2-methylenebicyclo[3.1.1]heptan-3-ol-, [1S-(1.alpha.,3.alpha.,5.alpha.)]-6712-79-480613_ALDRICH80613_FLUKA993483H55RBicyclo(3.1.1)heptan-3-ol, 6,6-dimethyl-2-methylene-, (1R,3R,5R)-rel-Bicyclo(3.1.1)heptan-3-ol, 6,6-dimethyl-2-methylene-, (1alpha,3beta,5alpha)-Bicyclo[3.1.1]heptan-3-ol, 6,6-dimethyl-2-methylene-, [1S-(1.alpha.,3.alpha.,5.alpha.)]-DTXSID00217419EINECS 243-410-7KB-00115L-trans-PinocarveolLCYXQUJDODZYIJ-AMDVSUOASA-NPinocarveol, cis-(+/-)-Pinocarveol, trans-(+)-Pinocarveol, trans-(-)-Q1Q22IWX84SMP2_000270STOCK1N-51374UNII-0WG2C7KI43 component LCYXQUJDODZYIJ-HRDYMLBCSA-NUNII-31P964S048UNII-31P964S048 component LCYXQUJDODZYIJ-HRDYMLBCSA-NUNII-Q1Q22IWX84ZINC00968034ZINC4102279[1R-(1alpha,3beta,5alpha)]-6,6-dimethyl-2-methylenebicyclo[3.1.1]heptan-3-olbmse000561cis-Pinocarveoll-Pinocarveoltrans-(-)-Pinocarveol17.温里药(11-13)interior-warming medicinal5.清虚热药(5-5)deficiency heatclearing medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
19894-98-55947-36-4
Herb
HBIN003102HBIN003109HBIN003249HBIN031034HBIN039994HBIN046821HBIN046822
Npass
NPC212070NPC266603NPC290905NPC307621NPC46587
Tcmid
1738724100324333258339857
Tcmsp
MOL002860MOL011310MOL011432
Sym Map
SMIT05031SMIT12232SMIT12333SMIT17229SMIT18524SMIT19677
Tcm Id
172324121413
Pub Chem
1026671093163012015301231431888302
Tcmbank
TCMBANKIN013005TCMBANKIN013255TCMBANKIN016693TCMBANKIN027248TCMBANKIN028168TCMBANKIN050583TCMBANKIN053911TCMBANKIN056971TCMBANKIN059514
Etcm Ingredient
(-)-trans-pinocarveol(1S,3R,5S)-6,6-dimethyl-2-methylene-3-norpinanolisopinocarveoltrans-Pinocarveol
Itcmdb Generated
ITX-INGREDIENT-0485DE5C557CITX-INGREDIENT-101E24927B25ITX-INGREDIENT-128E4BCEC2D9ITX-INGREDIENT-49884A972EEDITX-INGREDIENT-77910A91E37DITX-INGREDIENT-AF4D10533308ITX-INGREDIENT-B18FB55AC1F2ITX-INGREDIENT-D65B51C665A3
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.09579
Jx
2.21486
Jy
2.23918
Bic
0.8366
Cic
0.36363
Phi
1.26485
Sic
0.89488
Log D
1.824
Sc 0
11
Sc 1
12
Sc 2
20
Type
Other ingredients
Alog P
1.824
Chi 0
8.22361
Chi 1
5.03171
Chi 2
5.43258
In Ch I
InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-9,11H,1,4-5H2,2-3H3/t7-,8+,9+/m0/s1InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-9,11H,1,4-5H2,2-3H3/t7-,8+,9+/m1/s1InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-9,11H,1,4-5H2,2-3H3/t7-,8+,9-/m1/s1
Mol Wt
152.237
Pmi X
43.341843.383248.0682
Cas Id
5947-36-4
Energy
114.1345.8846.07
Sc 3 C
8
Sc 3 P
28
Smiles
C([H])([H])([H])C1(C([H])([H])[H])[C@]([H])(C([C@@]([H])(O[H])C2([H])[H])=C([H])[H])C([H])([H])[C@@]12[H]C1(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C([H])([H])[C@]12[H])C(=C([H])[H])[C@@]([H])(O[H])C2([H])[H]CC1(C2CC1C(=C)C(C2)O)C[C@@]1([H])(C(C([H])([H])[H])(C([H])([H])[H])[C@@]2([H])C1([H])[H])C(=C([H])[H])[C@@]([H])(O[H])C2([H])[H]
Zagreb
64
37 Flag
37
Chi 3 C
1.60102
Chi 3 P
4.73485
Chi V 0
7.30058
Chi V 1
4.39944
Chi V 2
4.63299
C Count
10
Kappa 1
7.63888
Kappa 2
2.025
Kappa 3
0.81632
Mol Log P
1.9695
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
45.164
Chi 3 Ch
0
Dipole X
0.026310.032340.13203
Dipole Y
-0.06271-0.078220.3091
Dipole Z
0.689480.791920.80196
Iac Mean
1.15417
In Ch Ikey
LCYXQUJDODZYIJ-DJLDLDEBSA-NLCYXQUJDODZYIJ-HRDYMLBCSA-NLCYXQUJDODZYIJ-VGMNWLOBSA-N
Is Chiral
0
Ob Score
51.38351.38306451.3830642553.99353.9933159453.99331653.99580253.9958024853.996
Suppress
0
Tcm Name
胡椒花椒青蒿;香附
Admet Bbb
0.08
Chi V 3 C
1.36622
Chi V 3 P
3.853893.8539
Es Sum D O
0
Es Sum T N
0
E Adj Equ
122.746
E Adj Mag
212.877
Hba Count
0
Hbd Count
1
Iac Total
31.1627
Jurs Rasa
0.886780.886950.88705
Jurs Rncg
0.49708
Jurs Rncs
16.510816.9369
Jurs Rpcg
1
Jurs Rpcs
15.457715.699215.9407
Jurs Rpsa
0.112940.113040.11321
Jurs Sasa
293.822300.959301.684
Jurs Tasa
260.607266.886267.611
Jurs Tpsa
33.215334.0725
Num Atoms
11
Num Bonds
12
Num Rings
3
Shadow Xy
34.770937.284137.4988
Shadow Xz
33.017534.34734.4843
Shadow Yz
28.929729.19629.6662
Shadow Nu
1.131171.251.28096
Tcm Name2
HU JIAOZanthoxylum schinifolium; Zanthoxylum bungeanum
V Adj Equ
86.9518
V Adj Mag
110.039
Mol2 Path
/TCM_database/17.温里药(11-13)/花椒/Zanthoxylum schinifolium/structure/trans-pinocarveol.mol2; /TCM_database/17.温里药(11-13)/花椒/Zanthoxylum bungeanum/structure/trans-pinocarveol.mol2/TCM_database/2.清热药(64-64)/5.清虚热药(5-5)/青蒿/structure/trans-pinocarveol.mol2/TCM_database/2003_3d_all/6905.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.767040.796430.80484
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
9.511
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.35453
Kappa 2 Am
1.89181
Kappa 3 Am
0.74953
Num Hdonors
1
Num Chains
4
Num Rings3
0
Num Rings4
1
Num Rings5
0
Num Rings6
2
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
3.959
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
1.081
Es Sum S Ch3
4.589
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-262.424-269.802-270.044
Jurs Dpsa 3
27.628528.635128.6544
Jurs Fnsa 1
0.946560.947160.94863
Jurs Fnsa 2
-0.74017-0.74064-0.74179
Jurs Fnsa 3
-0.09001-0.09101-0.09128
Jurs Fpsa 1
0.051360.052830.05343
Jurs Fpsa 2
0.003860.003980.00402
Jurs Fpsa 3
0.003860.003980.00402
Jurs Pnsa 1
278.123285.501285.743
Jurs Pnsa 2
-217.478-223.247-223.436
Jurs Pnsa 3
-26.4458-27.4534-27.4705
Jurs Ppsa 1
15.457715.699215.9407
Jurs Ppsa 3
1.164571.182771.20097
Jurs Wnsa 1
81.718685.924186.2039
Jurs Wnsa 2
-63.8998-67.1883-67.407
Jurs Wnsa 3
-7.77035-8.2675-8.28225
Jurs Wpsa 1
4.612774.652124.80905
Jurs Wpsa 3
0.347520.350490.36231
Num Pi Bonds
0
Tcm Name En
Artemisia annua;XIANH FUBIack PepperPricklyash peel
Level1 Name
17.温里药(11-13)2.清热药(64-64);5.理气药(22-22)
Level2 Name
5.清虚热药(5-5)
Admet Psa 2 D
20.815
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
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.213
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.134
Es Sum Sss Nh
0
Es Sum Ssss C
0.426
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
1.824
Admet Ext Ppb
-3.5413
Drug Likeness
0.526
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
0
Es Count Dss C
1
Es Count S Ch3
2
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
1
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
8
Organic Count
11
Rad Of Gyration
1.408881.431151.43566
Shadow Xyfrac
0.69010.696550.71531
Shadow Xzfrac
0.64060.67110.67911
Shadow Yzfrac
0.651080.681810.68198
Strain Energy
3.855.019.91
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
152.12
Molecular Sasa
307.295
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
7.415248.014428.04897
Shadow Ylength
6.555336.678746.75094
Shadow Zlength
6.283536.411516.95073
Level1 Name En
heat-clearing medicinal;qi-regulating medicinalinterior-warming medicinal
Level2 Name En
deficiency heatclearing medicinal
Admet Bbb Level
1
Isomeric Smiles
CC1([C@@H]2C[C@H]1C(=C)[C@@H](C2)O)CCC1([C@@H]2C[C@H]1C(=C)[C@H](C2)O)CCC1([C@H]2C[C@@H]1C(=C)[C@@H](C2)O)C
Molecular Savol
263.179
Molecule Weight
152.26
Num Atom Classes
10
Num Bridge Bonds
8
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.70278
Admet Solubility
-2.206
Canonical Smiles
CC1(C2CC1C(=C)C(C2)O)C
Herb Alias Names
IsopinocarveolPinocarveol, cis-(+/-)-2(10)-Pinen-3-ol, cis-cis-PinocarveolUNII-31P964S0486712-79-4trans-Pinocarveol31P964S048Bicyclo(3.1.1)heptan-3-ol, 6,6-dimethyl-2-methylene-, (1R,3R,5R)-rel-DTXSID00217419
Minimized Energy
109.1235.9742.22
Molecular Weight
152.120
Molecular Volume
140.28144.05145.43
Molecular Weight
152.23152.23 g/mol152.233
Num Macro Chains
0
Molecular Formula
C10H16O
Molecular Formula
C10H16O
Molecular Formula
C10H16O
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
11
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
2
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-1.802
Admet Ext Hepatotoxic
-6.43707
Admet Unknown Alog P98
0
Molecular Surface Area
174.27
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
20.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.169
Admet Ext Ppb Applicability#Md
10.4197
Fda Maximum Daily Dose (Fdamdd)
0.8800.9650.996
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.7281
Admet Ext Ppb Applicability#Mdpvalue
0.769511
Molecular Fractional Polar Surface Area
0.116
Admet Ext Hepatotoxic Applicability#Md
10.8407
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.036199
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.010159
Quantitative Estimate Of Drug Likeness（Qed）
0.526