Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID013780

Phytochemical name: 5-Hydroxy-8-methoxy-6,7-methylenedioxyisoflavan-4-ol

Synonymous chemical names:
Lapathinol, lapathinol

External chemical identifiers:
CID:CID_14630594

---

Chemical structure information

SMILES:
COc1c2OCC(C(c2c(c2c1OCO2)O)O)c1ccccc1

InChI:
InChI=1S/C17H16O6/c1-20-16-14-11(13(19)15-17(16)23-8-22-15)12(18)10(7-21-14)9-5-3-2-4-6-9/h2-6,10,12,18-19H,7-8H2,1H3

InChIKey:
ZMBBHXKABSUVRA-UHFFFAOYSA-N

DeepSMILES:
COccOCCCc6ccc%10OCO5)))))O)))O))cccccc6

Functional groups:
cOC, c1cOCO1, cO, CO

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2COc3cc4c(cc3C2)OCO4)cc1

Scaffold Graph/Node level:
C1CCC(C2COC3CC4OCOC4CC3C2)CC1

Scaffold Graph level:
C1CCC(C2CCC3CC4CCCC4CC3C2)CC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: O-methylated isoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Pterocarpan

NP-Likeness score: 1.734

---

Chemical structure download