Relationship Network
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Herb: 7Ingredient: 1Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20482
- Core Entity Id
- 25948
- Source Entity Count
- 1
- Preferred Name
- Glycerol sinapate
- Name En
- Pubchem Id
- 15948641
- Smiles Canonical
- COC1=CC(=CC(=C1O)OC)C=CC(=O)OCC(CO)O
- Molecular Formula
- C14H18O7
- Molecular Weight
- 298.2910
- Inchikey
- DOTGUJUXRMTVLM-ONEGZZNKSA-N
- Inchi
- InChI=1S/C14H18O7/c1-19-11-5-9(6-12(20-2)14(11)18)3-4-13(17)21-8-10(16)7-15/h3-6,10,15-16,18H,7-8H2,1-2H3/b4-3+
- Isomeric Smiles
- COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OCC(CO)O
- Cas Id
- Ob Score
- Mol Logp
- 0.3190
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.4910
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Glycerol Sinapate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Glycerol sinapate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Glycerol sinapate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Glycerol sinapate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
glycerol sinapate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,3-bis({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy})propan-2-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
2,3-bis[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy]propyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSVZC
Role
alias
Source
TCMBank
Preferred
No
Name
Glycerol tris[3-(4-hydroxy-3,5-dimethoxyphenyl)propenoate]
Role
alias
Source
TCMBank
Preferred
No
Name
Glycerol trisinapate
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL10075942
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL10075942
Role
alias
Source
HERB_v2
Preferred
No
Name
Tri-O-sinapoylglycerol
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,3-bis({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy})propan-2-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate2,3-bis[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy]propyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoateAC1NSVZCGlycerol tris[3-(4-hydroxy-3,5-dimethoxyphenyl)propenoate]Glycerol trisinapateSCHEMBL10075942Tri-O-sinapoylglycerol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028119
Tcmid
8810
Sym Map
SMIT15644
Pub Chem
15948641
Tcmbank
TCMBANKIN015154
Etcm Ingredient
Glycerol sinapate
Itcmdb Generated
ITX-INGREDIENT-C9E1BF243342
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C14H18O7/c1-19-11-5-9(6-12(20-2)14(11)18)3-4-13(17)21-8-10(16)7-15/h3-6,10,15-16,18H,7-8H2,1-2H3/b4-3+
Mol Wt
298.291
Smiles
COC1=CC(=CC(=C1O)OC)C=CC(=O)OCC(CO)O
Mol Log P
0.3189999999999998
Version
v1,v2
In Ch Ikey
DOTGUJUXRMTVLM-ONEGZZNKSA-N
Suppress
0
Num Hdonors
3
Drug Likeness
0.491
Num Hacceptors
7
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OCC(CO)O
Canonical Smiles
COC1=CC(=CC(=C1O)OC)C=CC(=O)OCC(CO)O
Herb Alias Names
SCHEMBL10075942
Molecular Weight
710.220
Molecular Weight
298.29 g/mol
Molecule Formula
C36H38O15
Molecular Formula
C36H38O15
Molecular Formula
C14H18O7
Molecular Formula
C14H18O7
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.899
Quantitative Estimate Of Drug Likeness（Qed）
0.102