IngredientID 5350
Astragalin; 2''-o-beta-d-glucopyranosyl,6''-o-alpha-l-rhamnopyranosyl
C33H40O20
Relationship Network
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Formula: 12Herb: 2Ingredient: 1Links: 14
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At a Glance
Curated fields selected for quick interpretation of this Ingredient record.
- Molecular Formula
- C33H40O20
- Molecular Weight
- 756.6630
- PubChem CID
- 21676305
- CAS
- 55696-58-7
- InChIKey
- VNLOLXSJMINBIS-CFRIXVKNSA-N
Chemical Identity
Canonical identifiers and formula-level properties.
- Molecular Formula
- C33H40O20
- Molecular Weight
- 756.6630
- PubChem CID
- 21676305
- CAS
- 55696-58-7
- InChIKey
- VNLOLXSJMINBIS-CFRIXVKNSA-N
- Inchi
- InChI=1S/C33H40O20/c1-10-19(38)23(42)26(45)31(48-10)47-9-17-21(40)25(44)30(53-32-27(46)24(43)20(39)16(8-34)50-32)33(51-17)52-29-22(41)18-14(37)6-13(36)7-15(18)49-28(29)11-2-4-12(35)5-3-11/h2-7,10,16-17,19-21,23-27,30-40,42-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,30+,31+,32-,33-/m0/s1
Structure Strings
Validated structure encodings used for molecule rendering and search.
- Canonical SMILES
- CC1OC(OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
- Isomeric SMILES
- C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
Computed Molecular Properties
RDKit-derived or curated molecular descriptors suitable for comparison.
- MolLogP
- -3.5685
- Polar Surface Area
- 328.3500
- H-bond Donors
- 12
- H-bond Acceptors
- 20
- Rotatable Bonds
- 9
- Drug-likeness
- 0.1000
Cross References
Trusted external identifiers associated with this record.
Cas
55696-58-7
Herb
HBIN017216HBIN041606
Npass
NPC89148
Tcmid
18370
Tcm Id
6538
Pub Chem
101617547
Tcmbank
TCMBANKIN026547