Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 2Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38644
- Core Entity Id
- 66591
- Source Entity Count
- 1
- Preferred Name
- 15,16-bisnor-13-oxo-8(17)-labden-19-oicacid
- Name En
- Pubchem Id
- 21635785
- Smiles Canonical
- CC(=O)CCC1C(=C)CCC2C1(CCCC2(C)C(=O)O)C
- Molecular Formula
- C18H28O3
- Molecular Weight
- 292.4190
- Inchikey
- WJXLWXJYJCBHME-IDCNUPLLSA-N
- Inchi
- InChI=1S/C18H28O3/c1-12-6-9-15-17(3,14(12)8-7-13(2)19)10-5-11-18(15,4)16(20)21/h14-15H,1,5-11H2,2-4H3,(H,20,21)/t14-,15+,17+,18-/m0/s1
- Isomeric Smiles
- CC(=O)CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)C(=O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 4.2191
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7890
- 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)-Labden-19-Oicacid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
15,16-Bisnor-13-oxo-8(17)-labden-19-oic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
15,16-bisnor-13-oxo-8(17)-labden-19-oicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
15,16-bisnor-13-oxo-8(17)-labden-19-oicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
15,16-bisnor-13-oxo-8(17)-labden-19-oicacid
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
15,16-Bisnor-13-oxo-8(17)-labden-19-oic acid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001563
Npass
NPC44165
Tcmid
2489
Sym Map
SMIT14492
Pub Chem
21635785
Tcmbank
TCMBANKIN011241
Etcm Ingredient
15,16-Bisnor-13-oxo-8(17)-labden-19-oic acid
Itcmdb Generated
ITX-INGREDIENT-1A70903EB830
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C18H28O3/c1-12-6-9-15-17(3,14(12)8-7-13(2)19)10-5-11-18(15,4)16(20)21/h14-15H,1,5-11H2,2-4H3,(H,20,21)/t14-,15+,17+,18-/m0/s1
Mol Wt
292.419
Smiles
CC(=O)CCC1C(=C)CCC2C1(CCCC2(C)C(=O)O)C
Mol Log P
4.219100000000004
Version
v1,v2
In Ch Ikey
WJXLWXJYJCBHME-IDCNUPLLSA-N
Suppress
0
Num Hdonors
1
Drug Likeness
0.789
Num Hacceptors
2
Isomeric Smiles
CC(=O)CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)C(=O)O)C
Canonical Smiles
CC(=O)CCC1C(=C)CCC2C1(CCCC2(C)C(=O)O)C
Molecular Weight
292.200
Molecule Formula
C18H28O3
Molecular Formula
C18H28O3
Molecular Formula
C18H28O3
Molecular Formula
C18H28O3
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.568
Quantitative Estimate Of Drug Likeness（Qed）
0.789