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Herb: 1Ingredient: 1Links: 1
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At a Glance
Curated fields selected for quick interpretation of this Ingredient record.
- Molecular Formula
- C17H16O5
- Molecular Weight
- 300.3100
- PubChem CID
- 11381038
- InChIKey
- GBKRXXWMGNSTGL-UHFFFAOYSA-N
Chemical Identity
Canonical identifiers and formula-level properties.
- Molecular Formula
- C17H16O5
- Molecular Weight
- 300.3100
- PubChem CID
- 11381038
- InChIKey
- GBKRXXWMGNSTGL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H16O5/c1-20-16-8-14(19)17(21-2)7-13(16)11-5-10-3-4-12(18)6-15(10)22-9-11/h3-8,18-19H,9H2,1-2H3
Structure Strings
Validated structure encodings used for molecule rendering and search.
- Canonical SMILES
- COc1cc(C2=Cc3ccc(O)cc3OC2)c(OC)cc1O
- Isomeric SMILES
- COc1cc(C2=Cc3ccc(O)cc3OC2)c(OC)cc1O
Computed Molecular Properties
RDKit-derived or curated molecular descriptors suitable for comparison.
- MolLogP
- 3.0480
- Polar Surface Area
- 68.1500
- H-bond Donors
- 2
- H-bond Acceptors
- 5
- Rotatable Bonds
- 3
- Drug-likeness
- 0.9120
Cross References
Trusted external identifiers associated with this record.
Herb
HBIN012923
Npass
NPC98752
Tcmid
5832
Pub Chem
11381038
Tcmbank
TCMBANKIN045331
Etcm Ingredient
7,4'-Dihydroxy-2',5'-dimethoxyisoflav-3-ene
Itcmdb Generated
ITX-INGREDIENT-8BAE22575234