Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38643
- Core Entity Id
- 66582
- Source Entity Count
- 1
- Preferred Name
- 15,16-bisnor-13-oxo-8(17),11e-labdadien-19-oicacid
- Name En
- Pubchem Id
- 10085628
- Smiles Canonical
- CC(=O)C=CC1C(=C)CCC2C1(CCCC2(C)C(=O)O)C
- Molecular Formula
- C18H26O3
- Molecular Weight
- 290.4030
- Inchikey
- BQLIBSZGTNAGNT-OQOGXPRXSA-N
- Inchi
- InChI=1S/C18H26O3/c1-12-6-9-15-17(3,14(12)8-7-13(2)19)10-5-11-18(15,4)16(20)21/h7-8,14-15H,1,5-6,9-11H2,2-4H3,(H,20,21)/b8-7+/t14-,15+,17+,18-/m0/s1
- Isomeric Smiles
- CC(=O)/C=C/[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)C(=O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.9951
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6310
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
15,16-Bisnor-13-Oxo-8(17),11E-Labdadien-19-Oicacid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
15,16-Bisnor-13-oxo-8(17),11E-labdadien-19-oic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
15,16-Bisnor-13-oxo-8(17),11E-labdadien-19-oic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
15,16-bisnor-13-oxo-8(17),11e-labdadien-19-oicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
15,16-bisnor-13-oxo-8(17),11e-labdadien-19-oicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
柏子仁
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI ZI REN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Arborvitae Kernel*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S,4aS,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(E)-3-oxobut-1-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,4aS,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(E)-3-oxobut-1-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
15,16-bisnor-13-oxo-8(17),11Elabdadien-19-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
15,16-bisnor-13-oxo-8(17),11Elabdadien-19-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:69973
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:69973
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4105220
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4105220
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27138318
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27138318
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
15,16-Bisnor-13-oxo-8(17),11E-labdadien-19-oic acid柏子仁BAI ZI RENChinese Arborvitae Kernel*(1S,4aS,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(E)-3-oxobut-1-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid15,16-bisnor-13-oxo-8(17),11Elabdadien-19-oic acidCHEBI:69973CHEMBL4105220Q27138318
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001562
Npass
NPC99154
Tcmid
2488
Sym Map
SMIT14491
Pub Chem
10085628
Tcmbank
TCMBANKIN000461TCMBANKIN022812
Etcm Ingredient
15,16-Bisnor-13-oxo-8(17),11E-labdadien-19-oic acid
Itcmdb Generated
ITX-INGREDIENT-77B563687DBEITX-INGREDIENT-ACA8FF8EAF99
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C18H26O3/c1-12-6-9-15-17(3,14(12)8-7-13(2)19)10-5-11-18(15,4)16(20)21/h7-8,14-15H,1,5-6,9-11H2,2-4H3,(H,20,21)/b8-7+/t14-,15+,17+,18-/m0/s1
Mol Wt
290.403
Smiles
CC(=O)C=CC1C(=C)CCC2C1(CCCC2(C)C(=O)O)C
Mol Log P
3.995100000000003
Version
v1,v2
In Ch Ikey
BQLIBSZGTNAGNT-OQOGXPRXSA-N
Suppress
0
Tcm Name
柏子仁
Tcm Name2
BAI ZI REN
Mol2 Path
/TCM_database/2007_3d_all/02488.mol2
Reference
660
Num Hdonors
1
Tcm Name En
Chinese Arborvitae Kernel*
Drug Likeness
0.631
Num Hacceptors
2
Isomeric Smiles
CC(=O)/C=C/[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)C(=O)O)C
Canonical Smiles
CC(=O)C=CC1C(=C)CCC2C1(CCCC2(C)C(=O)O)C
Herb Alias Names
15,16-bisnor-13-oxo-8(17),11Elabdadien-19-oic acidCHEMBL4105220CHEBI:69973Q27138318(1S,4aS,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(E)-3-oxobut-1-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
Molecular Weight
290.190
Molecular Weight
290.4 g/mol
Molecule Formula
C18H26O3
Molecular Formula
C18H26O3
Molecular Formula
C18H26O3
Molecular Formula
C18H26O3
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.715
Quantitative Estimate Of Drug Likeness（Qed）
0.795