Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11009
- Core Entity Id
- 15401
- Source Entity Count
- 1
- Preferred Name
- Anticancer glycerol ester pmv70p691-117
- Name En
- Pubchem Id
- 14034127
- Smiles Canonical
- C1=CC(=CC=C1C=CC(=O)OCC(COC(=O)C=CC2=CC=C(C=C2)O)O)O
- Molecular Formula
- C21H20O7
- Molecular Weight
- 384.3840
- Inchikey
- KBVRKOFXCCIDFX-YDWXAUTNSA-N
- Inchi
- InChI=1S/C21H20O7/c22-17-7-1-15(2-8-17)5-11-20(25)27-13-19(24)14-28-21(26)12-6-16-3-9-18(23)10-4-16/h1-12,19,22-24H,13-14H2/b11-5+,12-6+
- Isomeric Smiles
- C1=CC(=CC=C1/C=C/C(=O)OCC(O)COC(=O)/C=C/C2=CC=C(C=C2)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.2717
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.4730
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Anticancer glycerol ester pmv70p691-117
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Anticancer glycerol ester pmv70p691-117
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
anticancer glycerol ester pmv70p691-117
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,3-o-di-p-coumaroylglycerol
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-o-di-p-coumaroylglycerol
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,3-o-di-p-coumaroylglycerol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016345
Tcmid
1422
Pub Chem
14034127
Tcmbank
TCMBANKIN043943
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H20O7/c22-17-7-1-15(2-8-17)5-11-20(25)27-13-19(24)14-28-21(26)12-6-16-3-9-18(23)10-4-16/h1-12,19,22-24H,13-14H2/b11-5+,12-6+
Mol Wt
384.384
Smiles
C1=CC(=CC=C1C=CC(=O)OCC(COC(=O)C=CC2=CC=C(C=C2)O)O)O
Mol Log P
2.2717
In Ch Ikey
KBVRKOFXCCIDFX-YDWXAUTNSA-N
Mol2 Path
/TCM_database/2007_3d_all/01422.mol2
Reference
5038
Num Hdonors
3
Drug Likeness
0.473
Num Hacceptors
7
Isomeric Smiles
C1=CC(=CC=C1/C=C/C(=O)OCC(O)COC(=O)/C=C/C2=CC=C(C=C2)O)O
Canonical Smiles
C1=CC(=CC=C1C=CC(=O)OCC(COC(=O)C=CC2=CC=C(C=C2)O)O)O
Herb Alias Names
1,3-o-di-p-coumaroylglycerol
Molecular Formula
C21H20O7
Molecular Formula
C21H20O7
Num Rotatable Bonds
8