Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 8Links: 20
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 45234
- Core Entity Id
- 88245
- Source Entity Count
- 1
- Preferred Name
- 1,2,3,4,6-Penta-O-Galloyl-Β-D-Glucose
- Name En
- Pubchem Id
- 135566597
- Smiles Canonical
- C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OC4C(OC(C4O)N5C=NC6=C5N=C(NC6=O)N)COP(=O)(O)O)O)O)N=C(NC2=O)N
- Molecular Formula
- C48H36O30
- Molecular Weight
- 708.4000
- Inchikey
- ZEHOHLFQOXAZHX-MHARETSRSA-N
- Inchi
- InChI=1S/C20H26N10O15P2/c21-19-25-13-7(15(34)27-19)23-3-29(13)17-10(32)9(31)5(43-17)1-42-47(39,40)45-12-6(2-41-46(36,37)38)44-18(11(12)33)30-4-24-8-14(30)26-20(22)28-16(8)35/h3-6,9-12,17-18,31-33H,1-2H2,(H,39,40)(H2,36,37,38)(H3,21,25,27,34)(H3,22,26,28,35)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1
- Isomeric Smiles
- Cas Id
- 52238-31-0
- Ob Score
- 7.7961
- Mol Logp
- -7.8000
- Num H Donors
- 10
- Num H Acceptors
- 19
- Num Rotatable Bonds
- 10
- Drug Likeness
- Polar Surface Area
- 372.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1,2,3,4,6-Penta-O-Galloyl-Β-D-Glucose
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,2,3,4,6-penta-o-galloyl-β-d-glucose
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,2,3,4,6-penta-o-galloyl-β-d-glucose
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,2,3,4,6-penta-o-galloyl-beta-d-glucose
Role
alias
Source
TCMBank
Preferred
No
Name
PGG
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,2,3,4,6-penta-o-galloyl-beta-d-glucosePGG
Cross References
Trusted external identifiers retained for this final record.
Tcm Id
16234162359947
Pub Chem
135566597
Tcmbank
TCMBANKIN017760
Etcm Ingredient
1,2,3,4,6-penta-o-galloyl-β-d-glucose
Itcmdb Generated
ITX-INGREDIENT-C7592689AD69
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Smiles
C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OC4C(OC(C4O)N5C=NC6=C5N=C(NC6=O)N)COP(=O)(O)O)O)O)N=C(NC2=O)N
Version
v1,v2
Ob Score
7.7960568977.796057
Suppress
0
Molecule Weight
1092.83
Molecular Weight
1092.130
Molecular Weight
708.4 g/mol
Molecular Formula
C48H36O30
Molecular Formula
C20H26N10O15P2
Fda Maximum Daily Dose (Fdamdd)
0.005
Quantitative Estimate Of Drug Likeness（Qed）
0.034