IngredientID 4750
3-o-14,15-eicosylenoyl-4-o-stearoyl-1-cyano-2-oxymethyl-1,2-propene
C43H77NO4
Relationship Network
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4750
- Core Entity Id
- 8472
- Source Entity Count
- 1
- Preferred Name
- 3-o-14,15-eicosylenoyl-4-o-stearoyl-1-cyano-2-oxymethyl-1,2-propene
- Name En
- Pubchem Id
- 6325129
- Smiles Canonical
- CCCCCCCCCCCCCCCCCC(=O)OCC(=CC#N)COC(=O)CCCCCCCCCCCCC=CCCCCC
- Molecular Formula
- C43H77NO4
- Molecular Weight
- 672.0920
- Inchikey
- QYWYFOXGSYMIMO-NSXCGFGLSA-N
- Inchi
- InChI=1S/C43H77NO4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)48-40-41(37-38-44)39-47-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,37H,3-10,12,14-36,39-40H2,1-2H3/b13-11?,41-37-
- Isomeric Smiles
- CCCCCCCCCCCCCCCCCC(=O)OC/C(=C/C#N)/COC(=O)CCCCCCCCCCCCC=CCCCCC
- Cas Id
- Ob Score
- Mol Logp
- 13.6020
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 37
- Drug Likeness
- 0.0280
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-O-14,15-Eicosylenoyl-4-O-stearoyl-1-cyano-2-oxymethyl-1,2-propene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-o-14,15-eicosylenoyl-4-o-stearoyl-1-cyano-2-oxymethyl-1,2-propene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-o-14,15-eicosylenoyl-4-o-stearoyl-1-cyano-2-oxymethyl-1,2-propene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-o-14,15-eicosylenoyl-4-o-stearoyl-1-cyano-2-oxymethyl-1,2-propene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008986
Npass
NPC9537
Tcmid
6727
Pub Chem
6325129
Tcmbank
TCMBANKIN035161
Etcm Ingredient
3-O-14,15-Eicosylenoyl-4-O-stearoyl-1-cyano-2-oxymethyl-1,2-propene
Itcmdb Generated
ITX-INGREDIENT-7DDBB2949F88
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C43H77NO4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)48-40-41(37-38-44)39-47-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,37H,3-10,12,14-36,39-40H2,1-2H3/b13-11?,41-37-
Mol Wt
672.0919999999999
Smiles
CCCCCCCCCCCCCCCCCC(=O)OCC(=CC#N)COC(=O)CCCCCCCCCCCCC=CCCCCC
Mol Log P
13.60197999999997
In Ch Ikey
QYWYFOXGSYMIMO-NSXCGFGLSA-N
Num Hdonors
0
Drug Likeness
0.028
Num Hacceptors
5
Isomeric Smiles
CCCCCCCCCCCCCCCCCC(=O)OC/C(=C/C#N)/COC(=O)CCCCCCCCCCCCC=CCCCCC
Canonical Smiles
CCCCCCCCCCCCCCCCCC(=O)OCC(=CC#N)COC(=O)CCCCCCCCCCCCC=CCCCCC
Molecular Weight
671.590
Molecular Formula
C43H77NO4
Molecular Formula
C43H77NO4
Molecular Formula
C43H77NO4
Num Rotatable Bonds
37
Fda Maximum Daily Dose (Fdamdd)
0.447
Quantitative Estimate Of Drug Likeness（Qed）
0.028