Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 6Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18779
- Core Entity Id
- 24051
- Source Entity Count
- 1
- Preferred Name
- (e)-tricos-11-enoic acid
- Name En
- Pubchem Id
- 21965021
- Smiles Canonical
- CCCCCCCCCCCC=CCCCCCCCCCC(=O)O
- Molecular Formula
- C23H44O2
- Molecular Weight
- 352.6030
- Inchikey
- SHSZEHRDEQXEAR-OUKQBFOZSA-N
- Inchi
- InChI=1S/C23H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h12-13H,2-11,14-22H2,1H3,(H,24,25)/b13-12+
- Isomeric Smiles
- CCCCCCCCCCC/C=C/CCCCCCCCCC(=O)O
- Cas Id
- Ob Score
- 27.5820
- Mol Logp
- 8.0590
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 20
- Drug Likeness
- 0.1780
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(E)-Tricos-11-Enoic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(E)-Tricos-11-Enoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(E)-tricos-11-enoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(E)-tricos-11-enoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(e)-tricos-11-enoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(e)-tricos-11-enoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
SCHEMBL4646973
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL4646973
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
SCHEMBL4646973
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026009
Tcmsp
MOL003903
Sym Map
SMIT05905
Pub Chem
21965021
Tcmbank
TCMBANKIN020223
Etcm Ingredient
(E)-tricos-11-enoic acid
Itcmdb Generated
ITX-INGREDIENT-31C1AF4AC000
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C23H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h12-13H,2-11,14-22H2,1H3,(H,24,25)/b13-12+
Mol Wt
352.6030000000001
Mol Log P
8.059000000000008
Version
v1,v2
In Ch Ikey
SHSZEHRDEQXEAR-OUKQBFOZSA-N
Ob Score
27.58227.5822696627.58227
Suppress
0
Num Hdonors
1
Drug Likeness
0.178
Num Hacceptors
1
Isomeric Smiles
CCCCCCCCCCC/C=C/CCCCCCCCCC(=O)O
Molecule Weight
352.67
Canonical Smiles
CCCCCCCCCCCC=CCCCCCCCCCC(=O)O
Herb Alias Names
SCHEMBL4646973
Molecular Weight
352.330
Molecular Weight
352.67
Molecular Formula
C23H44O2
Molecular Formula
C23H44O2
Num Rotatable Bonds
20
Fda Maximum Daily Dose (Fdamdd)
0.012
Quantitative Estimate Of Drug Likeness（Qed）
0.178