Summary

IMPPAT Phytochemical identifier: IMPHY012234

Phytochemical name: Isoneorautenol

Synonymous chemical names:
isoneorautenol

External chemical identifiers:
CID:73649

---

Chemical structure information

SMILES:
Oc1ccc2c(c1)OCC1C2Oc2c1cc1c(c2)OC(C=C1)(C)C

InChI:
InChI=1S/C20H18O4/c1-20(2)6-5-11-7-14-15-10-22-17-8-12(21)3-4-13(17)19(15)23-18(14)9-16(11)24-20/h3-9,15,19,21H,10H2,1-2H3

InChIKey:
WTKJOOHYNMPGLE-UHFFFAOYSA-N

DeepSMILES:
Occcccc6)OCCC6Occ5cccc6)OCC=C6))C)C

Functional groups:
cC=CC, cO, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=Cc2cc3c(cc2OC1)OC1c2ccccc2OCC31

Scaffold Graph/Node level:
C1COC2CC3OC4C5CCCCC5OCC4C3CC2C1

Scaffold Graph level:
C1CCC2CC3C(CC2C1)CC1C2CCCCC2CCC31

---

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: 2.884

---

Chemical structure download