Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 339
- Core Entity Id
- 3203
- Source Entity Count
- 1
- Preferred Name
- 2,3,4,6-tetra-o-galloyl-beta-d-glucopyranoside
- Name En
- Pubchem Id
- 13888120
- Smiles Canonical
- C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O
- Molecular Formula
- C34H28O22
- Molecular Weight
- 788.5760
- Inchikey
- RJINLRBSXMOGAQ-UEKZKNBCSA-N
- Inchi
- InChI=1S/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(47)52-9-22-27(54-31(48)11-3-16(37)24(44)17(38)4-11)28(55-32(49)12-5-18(39)25(45)19(40)6-12)29(34(51)53-22)56-33(50)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-46,51H,9H2/t22-,27-,28+,29-,34-/m1/s1
- Isomeric Smiles
- C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.7046
- Num H Donors
- 13
- Num H Acceptors
- 22
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.0630
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2, 3, 4, 6-Tetra-O-Galloyl-Beta-D-Glucopyranoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2, 3, 4, 6-Tetra-O-Galloyl-Beta-D-Glucopyranoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2, 3, 4, 6-tetra-o-galloyl-beta-d-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,3,4,6-tetra-o-galloyl-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,3,4,6-tetra-o-galloyl-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,3,4,6-tetra-o-galloyl-beta-d-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50009295
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50009295
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL500292
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL500292
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL22495100
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL22495100
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2, 3, 4, 6-Tetra-O-Galloyl-Beta-D-GlucopyranosideBDBM50009295CHEMBL500292SCHEMBL22495100
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003859
Npass
NPC239019
Tcmid
25088
Sym Map
SMIT18771
Tcm Id
9045
Pub Chem
13888120
Tcmbank
TCMBANKIN058064
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(47)52-9-22-27(54-31(48)11-3-16(37)24(44)17(38)4-11)28(55-32(49)12-5-18(39)25(45)19(40)6-12)29(34(51)53-22)56-33(50)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-46,51H,9H2/t22-,27-,28+,29-,34-/m1/s1
Mol Wt
788.5760000000005
Smiles
C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O
Mol Log P
0.7046000000000014
Version
v1,v2
In Ch Ikey
RJINLRBSXMOGAQ-UEKZKNBCSA-N
Suppress
0
Num Hdonors
13
Drug Likeness
0.063
Num Hacceptors
22
Isomeric Smiles
C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O
Canonical Smiles
C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O
Herb Alias Names
CHEMBL500292SCHEMBL22495100BDBM50009295
Molecular Formula
C34H28O22
Num Rotatable Bonds
9