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
- 11010
- Core Entity Id
- 15402
- Source Entity Count
- 1
- Preferred Name
- Anticancer glycerol ester pmv70p691-118
- Name En
- Pubchem Id
- 25768379
- Smiles Canonical
- COC1=C(C=CC(=C1)C=CC(=O)OCC(COC(=O)C=CC2=CC=C(C=C2)O)O)O
- Molecular Formula
- C22H22O8
- Molecular Weight
- 414.4100
- Inchikey
- GRWHNBXHXKFRHQ-QAYXMUEYSA-N
- Inchi
- InChI=1S/C22H22O8/c1-28-20-12-16(4-9-19(20)25)6-11-22(27)30-14-18(24)13-29-21(26)10-5-15-2-7-17(23)8-3-15/h2-12,18,23-25H,13-14H2,1H3/b10-5+,11-6+/t18-/m1/s1
- Isomeric Smiles
- COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H](COC(=O)/C=C/C2=CC=C(C=C2)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.2803
- Num H Donors
- 3
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.4220
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Anticancer glycerol ester pmv70p691-118
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Anticancer glycerol ester pmv70p691-118
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
anticancer glycerol ester pmv70p691-118
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016346
Tcmid
1423
Pub Chem
25768379
Tcmbank
TCMBANKIN047853
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H22O8/c1-28-20-12-16(4-9-19(20)25)6-11-22(27)30-14-18(24)13-29-21(26)10-5-15-2-7-17(23)8-3-15/h2-12,18,23-25H,13-14H2,1H3/b10-5+,11-6+/t18-/m1/s1
Mol Wt
414.41
Smiles
COC1=C(C=CC(=C1)C=CC(=O)OCC(COC(=O)C=CC2=CC=C(C=C2)O)O)O
Mol Log P
2.280300000000001
In Ch Ikey
GRWHNBXHXKFRHQ-QAYXMUEYSA-N
Mol2 Path
/TCM_database/2007_3d_all/01423.mol2
Reference
5038
Num Hdonors
3
Drug Likeness
0.422
Num Hacceptors
8
Isomeric Smiles
COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H](COC(=O)/C=C/C2=CC=C(C=C2)O)O)O
Canonical Smiles
COC1=C(C=CC(=C1)C=CC(=O)OCC(COC(=O)C=CC2=CC=C(C=C2)O)O)O
Molecular Formula
C22H22O8
Molecular Formula
C22H22O8
Num Rotatable Bonds
9