Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2805
- Core Entity Id
- 6306
- Source Entity Count
- 1
- Preferred Name
- (2s,3s)-(?)-taxifolin-3-o-beta-d-glucopyra-noside
- Name En
- Pubchem Id
- 60152079
- Smiles Canonical
- C1C(OC2=CC(=C(C(=C2C1=O)O)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC(=CC(=C4)O)O
- Molecular Formula
- C21H22O12
- Molecular Weight
- 466.3950
- Inchikey
- DUGVPRQGQKRYOM-DCEQROQSSA-N
- Inchi
- InChI=1S/C21H22O12/c22-6-14-17(27)19(29)20(30)21(33-14)32-13-5-12-15(18(28)16(13)26)10(25)4-11(31-12)7-1-8(23)3-9(24)2-7/h1-3,5,11,14,17,19-24,26-30H,4,6H2/t11?,14-,17-,19+,20-,21-/m1/s1
- Isomeric Smiles
- C1C(OC2=CC(=C(C(=C2C1=O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=CC(=C4)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.6058
- Num H Donors
- 8
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2660
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2s,3s)-(?)-taxifolin-3-o-beta-d-glucopyra-noside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2s,3s)-(?)-taxifolin-3-o-beta-d-glucopyra-noside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006733
Tcmid
20776
Sym Map
SMIT17859
Pub Chem
60152079
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H22O12/c22-6-14-17(27)19(29)20(30)21(33-14)32-13-5-12-15(18(28)16(13)26)10(25)4-11(31-12)7-1-8(23)3-9(24)2-7/h1-3,5,11,14,17,19-24,26-30H,4,6H2/t11?,14-,17-,19+,20-,21-/m1/s1
Mol Wt
466.3950000000002
Mol Log P
-0.6058000000000003
In Ch Ikey
DUGVPRQGQKRYOM-DCEQROQSSA-N
Num Hdonors
8
Drug Likeness
0.266
Num Hacceptors
12
Isomeric Smiles
C1C(OC2=CC(=C(C(=C2C1=O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=CC(=C4)O)O
Canonical Smiles
C1C(OC2=CC(=C(C(=C2C1=O)O)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC(=CC(=C4)O)O
Molecular Formula
C21H22O12
Num Rotatable Bonds
4