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
- 21219
- Core Entity Id
- 26771
- Source Entity Count
- 1
- Preferred Name
- Heneicosadienoic acid
- Name En
- Pubchem Id
- 54192568
- Smiles Canonical
- CCCCCCCCCCCCCCCCC=CC=CC(=O)O
- Molecular Formula
- C21H38O2
- Molecular Weight
- 322.5330
- Inchikey
- PJNOTBMYNJXRIV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h17-20H,2-16H2,1H3,(H,22,23)
- Isomeric Smiles
- CCCCCCCCCCCCCCCCC=CC=CC(=O)O
- Cas Id
- Ob Score
- 35.6130
- Mol Logp
- 7.0548
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 17
- Drug Likeness
- 0.1770
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Heneicosadienoic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Heneicosadienoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Heneicosadienoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Heneicosadienoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
heneicosadienoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
heneicosadienoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029028
Tcmsp
MOL011063
Sym Map
SMIT12017
Pub Chem
54192568
Tcmbank
TCMBANKIN024606
Etcm Ingredient
heneicosadienoic acid
Itcmdb Generated
ITX-INGREDIENT-10368F4F47A1
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C21H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h17-20H,2-16H2,1H3,(H,22,23)
Mol Wt
322.533
Smiles
CCCCCCCCCCCCCCCCC=CC=CC(=O)O
Mol Log P
7.054800000000007
Version
v1,v2
In Ch Ikey
PJNOTBMYNJXRIV-UHFFFAOYSA-N
Ob Score
35.61335.61311835.61311811
Suppress
0
Num Hdonors
1
Drug Likeness
0.177
Num Hacceptors
1
Isomeric Smiles
CCCCCCCCCCCCCCCCC=CC=CC(=O)O
Molecule Weight
322.59
Canonical Smiles
CCCCCCCCCCCCCCCCC=CC=CC(=O)O
Molecular Weight
322.290
Molecular Weight
322.5 g/mol
Molecular Formula
C21H38O2
Molecular Formula
C21H38O2
Molecular Formula
C21H38O2
Num Rotatable Bonds
17
Fda Maximum Daily Dose (Fdamdd)
0.883
Quantitative Estimate Of Drug Likeness（Qed）
0.230