Summary

IMPPAT Phytochemical identifier: IMPHY002128

Phytochemical name: 4-Hydroxy-2,3,9-trimethoxypterocarpan

Synonymous chemical names:
4-hydroxy-2,3,9-trimethoxypterocarpan

External chemical identifiers:
CID:12218867, ChEBI:175208

---

Chemical structure information

SMILES:
COc1ccc2c(c1)OC1C2COc2c1cc(OC)c(c2O)OC

InChI:
InChI=1S/C18H18O6/c1-20-9-4-5-10-12-8-23-17-11(16(12)24-13(10)6-9)7-14(21-2)18(22-3)15(17)19/h4-7,12,16,19H,8H2,1-3H3

InChIKey:
APDOGYRSSCEXNB-UHFFFAOYSA-N

DeepSMILES:
COcccccc6)OCC5COcc6ccOC))cc6O))OC

Functional groups:
cO, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)OC1c3ccccc3OCC21

Scaffold Graph/Node level:
C1CCC2C(C1)OC1C3CCCCC3OCC21

Scaffold Graph level:
C1CCC2C(C1)CC1C3CCCCC3CCC21

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Furanoisoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Pterocarpan

NP-Likeness score: 1.798

---

Chemical structure download