Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38453
- Core Entity Id
- 64825
- Source Entity Count
- 1
- Preferred Name
- 14,15-dinor-13-oxo-8(17)-labden-19-oic acid
- Name En
- Pubchem Id
- 11781748
- Smiles Canonical
- CC(=O)CCC1C(=C)CCC2C1(CCCC2(C)C(=O)OC)C
- Molecular Formula
- C19H30O3
- Molecular Weight
- 306.4460
- Inchikey
- FYUKPQHYILWIKD-YCPUOLESSA-N
- Inchi
- InChI=1S/C19H30O3/c1-13-7-10-16-18(3,15(13)9-8-14(2)20)11-6-12-19(16,4)17(21)22-5/h15-16H,1,6-12H2,2-5H3/t15-,16?,18+,19-/m0/s1
- Isomeric Smiles
- CC(=O)CC[C@H]1C(=C)CCC2[C@@]1(CCC[C@]2(C)C(=O)OC)C
- Cas Id
- Ob Score
- Mol Logp
- 4.3075
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5740
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
14,15-Dinor-13-Oxo-8(17)-Labden-19-Oic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
14,15-Dinor-13-Oxo-8(17)-Labden-19-Oic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
14,15-dinor-13-oxo-8(17)-labden-19-oic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
14,15-dinor-13-oxo-8(17)-labden-19-oic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
14,15-dinor-13-oxo-8(17)-labden-19-oic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001321
Tcmid
41744
Sym Map
SMIT20361
Pub Chem
11781748
Tcmbank
TCMBANKIN004719
Itcmdb Generated
ITX-INGREDIENT-6B3AA0DE0967
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C19H30O3/c1-13-7-10-16-18(3,15(13)9-8-14(2)20)11-6-12-19(16,4)17(21)22-5/h15-16H,1,6-12H2,2-5H3/t15-,16?,18+,19-/m0/s1
Mol Wt
306.446
Smiles
CC(=O)CCC1C(=C)CCC2C1(CCCC2(C)C(=O)OC)C
Mol Log P
4.307500000000004
Version
v2
In Ch Ikey
FYUKPQHYILWIKD-YCPUOLESSA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.574
Num Hacceptors
3
Isomeric Smiles
CC(=O)CC[C@H]1C(=C)CCC2[C@@]1(CCC[C@]2(C)C(=O)OC)C
Canonical Smiles
CC(=O)CCC1C(=C)CCC2C1(CCCC2(C)C(=O)OC)C
Molecular Formula
C19H30O3
Molecular Formula
C19H30O3
Num Rotatable Bonds
4