Summary

IMPPAT Phytochemical identifier: IMPHY004583

Phytochemical name: Wighteone

Synonymous chemical names:
erythrinin b, wighteone

External chemical identifiers:
CID:5281814, ChEMBL:CHEMBL393222, ChEBI:10038, ZINC:ZINC000005195795, FDASRS:48ZS74CB9A, SureChEMBL:SCHEMBL1170652, MolPort-005-944-685

---

Chemical structure information

SMILES:
CC(=CCc1c(O)cc2c(c1O)c(=O)c(co2)c1ccc(cc1)O)C

InChI:
InChI=1S/C20H18O5/c1-11(2)3-8-14-16(22)9-17-18(19(14)23)20(24)15(10-25-17)12-4-6-13(21)7-5-12/h3-7,9-10,21-23H,8H2,1-2H3

InChIKey:
KIMDVVKVNNSHGZ-UHFFFAOYSA-N

DeepSMILES:
CC=CCccO)cccc6O))c=O)cco6))cccccc6))O))))))))))))))C

Functional groups:
CC=C(C)C, c=O, cO, coc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2ccccc12

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CCC1C1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Isoflavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 1.85

---

Chemical structure download