Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4749
- Core Entity Id
- 8471
- Source Entity Count
- 1
- Preferred Name
- 3-o-14,15-eicosylenoyl-1-cyano-2-methyl-1,2-propene
- Name En
- Pubchem Id
- 6325128
- Smiles Canonical
- CCCCCC=CCCCCCCCCCCCCC(=O)OCC(=CC#N)C
- Molecular Formula
- C25H43NO2
- Molecular Weight
- 389.6240
- Inchikey
- GHNBRNPKCNRJOJ-JTJFGZBWSA-N
- Inchi
- InChI=1S/C25H43NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(27)28-23-24(2)21-22-26/h7-8,21H,3-6,9-20,23H2,1-2H3/b8-7?,24-21-
- Isomeric Smiles
- CCCCCC=CCCCCCCCCCCCCC(=O)OC/C(=C\C#N)/C
- Cas Id
- Ob Score
- Mol Logp
- 7.8172
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 19
- Drug Likeness
- 0.0980
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-O-14,15-Eicosylenoyl-1-Cyano-2-Methyl-1,2-Propene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-O-14,15-Eicosylenoyl-1-cyano-2-methyl-1,2-propene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-o-14,15-eicosylenoyl-1-cyano-2-methyl-1,2-propene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-o-14,15-eicosylenoyl-1-cyano-2-methyl-1,2-propene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-o-14,15-eicosylenoyl-1-cyano-2-methyl-1,2-propene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
AC1O3D8P
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:229011
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229011
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(Z)-3-cyano-2-methylprop-2-enyl] icos-14-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(Z)-3-cyano-2-methylprop-2-enyl] icos-14-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
[(Z)-3-cyano-2-methylprop-2-enyl] icos-14-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
AC1O3D8PCHEBI:229011[(Z)-3-cyano-2-methylprop-2-enyl] icos-14-enoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008985
Npass
NPC253091
Tcmid
6726
Sym Map
SMIT15229
Pub Chem
6325128
Tcmbank
TCMBANKIN027751
Etcm Ingredient
3-O-14,15-Eicosylenoyl-1-cyano-2-methyl-1,2-propene
Itcmdb Generated
ITX-INGREDIENT-9959A7515BAC
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C25H43NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(27)28-23-24(2)21-22-26/h7-8,21H,3-6,9-20,23H2,1-2H3/b8-7?,24-21-
Mol Wt
389.6240000000001
Smiles
CCCCCC=CCCCCCCCCCCCCC(=O)OCC(=CC#N)C
Mol Log P
7.817180000000008
Version
v1,v2
In Ch Ikey
GHNBRNPKCNRJOJ-JTJFGZBWSA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.098
Num Hacceptors
3
Isomeric Smiles
CCCCCC=CCCCCCCCCCCCCC(=O)OC/C(=C\C#N)/C
Canonical Smiles
CCCCCC=CCCCCCCCCCCCCC(=O)OCC(=CC#N)C
Herb Alias Names
[(Z)-3-cyano-2-methylprop-2-enyl] icos-14-enoateCHEBI:229011
Molecular Weight
389.330
Molecule Formula
C25H43NO2
Molecular Formula
C25H43NO2
Molecular Formula
C25H43NO2
Molecular Formula
C25H43NO2
Num Rotatable Bonds
19
Fda Maximum Daily Dose (Fdamdd)
0.468
Quantitative Estimate Of Drug Likeness（Qed）
0.098