Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37779
- Core Entity Id
- 58923
- Source Entity Count
- 1
- Preferred Name
- 11-o-galloyl bergenin
- Name En
- Pubchem Id
- 137706608
- Smiles Canonical
- COC1=C(C=C2C(=C1O)C3C(C(C(C(O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)OC2=O)O
- Molecular Formula
- C21H20O13
- Molecular Weight
- 480.3780
- Inchikey
- CDRRULDABVKKHU-OYNUMDPVSA-N
- Inchi
- InChI=1S/C21H20O13/c1-31-17-10(24)4-7-12(15(17)27)18-19(34-21(7)30)16(28)14(26)11(33-18)5-32-20(29)6-2-8(22)13(25)9(23)3-6/h2-4,11,14,16,18-19,22-28H,5H2,1H3/t11?,14?,16?,18-,19-/m1/s1
- Isomeric Smiles
- COC1=C(C=C2C(=C1O)[C@@H]3[C@@H](C(C(C(O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)OC2=O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.2191
- Num H Donors
- 7
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2230
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
11-O-Galloyl Bergenin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
11-O-Galloyl Bergenin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
11-O-galloyl bergenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
11-o-galloyl bergenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
11-o-galloyl bergenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000483
Tcmid
39682
Sym Map
SMIT20322
Pub Chem
137706608
Tcmbank
TCMBANKIN004024
Itcmdb Generated
ITX-INGREDIENT-AE0AE7276789
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C21H20O13/c1-31-17-10(24)4-7-12(15(17)27)18-19(34-21(7)30)16(28)14(26)11(33-18)5-32-20(29)6-2-8(22)13(25)9(23)3-6/h2-4,11,14,16,18-19,22-28H,5H2,1H3/t11?,14?,16?,18-,19-/m1/s1
Mol Wt
480.3780000000002
Smiles
COC1=C(C=C2C(=C1O)C3C(C(C(C(O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)OC2=O)O
Mol Log P
-0.2191000000000004
Version
v2
In Ch Ikey
CDRRULDABVKKHU-OYNUMDPVSA-N
Suppress
0
Num Hdonors
7
Drug Likeness
0.223
Num Hacceptors
13
Isomeric Smiles
COC1=C(C=C2C(=C1O)[C@@H]3[C@@H](C(C(C(O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)OC2=O)O
Canonical Smiles
COC1=C(C=C2C(=C1O)C3C(C(C(C(O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)OC2=O)O
Molecular Weight
480.4 g/mol
Molecular Formula
C21H20O13
Molecular Formula
C21H20O13
Num Rotatable Bonds
4