Summary

IMPPAT Phytochemical identifier: IMPHY013593

Phytochemical name: Barbacarpan

Synonymous chemical names:
barbacarpan

External chemical identifiers:
CID:91895478, MolPort-035-706-549

---

Chemical structure information

SMILES:
CC(=C)C1Oc2c(C1)c1O[C@@H]3[C@H](c1cc2)COc1c3ccc(c1)O

InChI:
InChI=1S/C20H18O4/c1-10(2)17-8-14-16(23-17)6-5-12-15-9-22-18-7-11(21)3-4-13(18)20(15)24-19(12)14/h3-7,15,17,20-21H,1,8-9H2,2H3/t15-,17?,20-/m0/s1

InChIKey:
MVIZRSMIUOYJNY-NUSPTKLCSA-N

DeepSMILES:
CC=C)COccC5)cO[C@@H][C@H]c5cc9)))COcc6cccc6)O

Functional groups:
C=C(C)C, cO, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)OCC1c3ccc4c(c3OC21)CCO4

Scaffold Graph/Node level:
C1CCC2C(C1)OCC1C3CCC4OCCC4C3OC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CC2C3CCCC3CCC21

---

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: 2.509

---

Chemical structure download