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Formula: 9Herb: 2Ingredient: 1Links: 11
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At a Glance
Curated fields selected for quick interpretation of this Ingredient record.
- Molecular Formula
- C49H48O20
- Molecular Weight
- 956.9030
- PubChem CID
- 10033855
- InChIKey
- ALSDWGAQQGXOHC-PWYSLETCSA-N
Chemical Identity
Canonical identifiers and formula-level properties.
- Molecular Formula
- C49H48O20
- Molecular Weight
- 956.9030
- PubChem CID
- 10033855
- InChIKey
- ALSDWGAQQGXOHC-PWYSLETCSA-N
- Inchi
- InChI=1S/C49H48O20/c1-62-36-24-31(8-19-35(36)53)12-22-40(55)63-25-37-43(58)45(60)46(61)48(66-37)69-49(27-65-41(56)21-10-29-4-15-33(51)16-5-29)47(67-42(57)23-11-30-6-17-34(52)18-7-30)44(59)38(68-49)26-64-39(54)20-9-28-2-13-32(50)14-3-28/h2-24,37-38,43-48,50-53,58-61H,25-27H2,1H3/b20-9+,21-10+,22-12+,23-11+/t37-,38-,43-,44-,45+,46-,47+,48-,49+/m1/s1
Structure Strings
Validated structure encodings used for molecule rendering and search.
- Canonical SMILES
- COc1cc(C=CC(=O)OCC2OC(OC3(COC(=O)C=Cc4ccc(O)cc4)OC(COC(=O)C=Cc4ccc(O)cc4)C(O)C3OC(=O)C=Cc3ccc(O)cc3)C(O)C(O)C2O)ccc1O
- Isomeric SMILES
- COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(COC(=O)/C=C/c4ccc(O)cc4)O[C@H](COC(=O)/C=C/c4ccc(O)cc4)[C@@H](O)[C@@H]3OC(=O)/C=C/c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O
Computed Molecular Properties
RDKit-derived or curated molecular descriptors suitable for comparison.
- MolLogP
- 2.4926
- Polar Surface Area
- 303.9600
- H-bond Donors
- 8
- H-bond Acceptors
- 20
- Rotatable Bonds
- 18
- Drug-likeness
- 0.0400
Cross References
Trusted external identifiers associated with this record.
Herb
HBIN047734
Npass
NPC7145
Tcmid
22314
Pub Chem
10033855
Tcmbank
TCMBANKIN046561
Etcm Ingredient
vanicoside B
Itcmdb Generated
ITX-INGREDIENT-8F7A77544A17