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
- 38372
- Core Entity Id
- 64172
- Source Entity Count
- 1
- Preferred Name
- 13e-dien-19-oic acid
- Name En
- Pubchem Id
- 101840063
- Smiles Canonical
- CC(=CCO)C(=O)CC1C(=C)CCC2C1(CCCC2(C)C(=O)O)C
- Molecular Formula
- C20H30O4
- Molecular Weight
- 334.4560
- Inchikey
- COZNAXBZFKROPK-OEAZPXKUSA-N
- Inchi
- InChI=1S/C20H30O4/c1-13-6-7-17-19(3,9-5-10-20(17,4)18(23)24)15(13)12-16(22)14(2)8-11-21/h8,15,17,21H,1,5-7,9-12H2,2-4H3,(H,23,24)/b14-8+/t15-,17+,19+,20-/m0/s1
- Isomeric Smiles
- C/C(=C\CO)/C(=O)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
- 3.7477
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5930
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
13E-Dien-19-Oic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
13E-Dien-19-Oic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
13E-dien-19-oic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
13e-dien-19-oic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
13e-dien-19-oic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CHEMBL4085764
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4085764
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL4085764
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001231
Npass
NPC232344
Tcmid
35705
Sym Map
SMIT20355
Pub Chem
101840063
Tcmbank
TCMBANKIN009622
Itcmdb Generated
ITX-INGREDIENT-0A1AAD367AA9
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C20H30O4/c1-13-6-7-17-19(3,9-5-10-20(17,4)18(23)24)15(13)12-16(22)14(2)8-11-21/h8,15,17,21H,1,5-7,9-12H2,2-4H3,(H,23,24)/b14-8+/t15-,17+,19+,20-/m0/s1
Mol Wt
334.456
Smiles
CC(=CCO)C(=O)CC1C(=C)CCC2C1(CCCC2(C)C(=O)O)C
Mol Log P
3.747700000000003
Version
v2
In Ch Ikey
COZNAXBZFKROPK-OEAZPXKUSA-N
Suppress
0
Num Hdonors
2
Drug Likeness
0.593
Num Hacceptors
3
Isomeric Smiles
C/C(=C\CO)/C(=O)C[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)C(=O)O)C
Canonical Smiles
CC(=CCO)C(=O)CC1C(=C)CCC2C1(CCCC2(C)C(=O)O)C
Herb Alias Names
CHEMBL4085764
Molecular Formula
C20H30O4
Molecular Formula
C20H30O4
Num Rotatable Bonds
5