Summary

IMPPAT Phytochemical identifier: IMPHY003534

Phytochemical name: Nordracorubin

Synonymous chemical names:
nordracorubin

External chemical identifiers:
CID:341882, ChEMBL:CHEMBL1996924

---

Chemical structure information

SMILES:
COc1cc2oc3cc(=O)cc4c3c(c2c2c1CCC(O2)c1ccccc1)cc(o4)c1ccccc1

InChI:
InChI=1S/C31H22O5/c1-33-25-17-28-30(31-21(25)12-13-23(36-31)18-8-4-2-5-9-18)22-16-24(19-10-6-3-7-11-19)34-26-14-20(32)15-27(35-28)29(22)26/h2-11,14-17,23H,12-13H2,1H3

InChIKey:
ZKOTWKIEVACBFM-UHFFFAOYSA-N

DeepSMILES:
COcccoccc=O)ccc6cc%10cc%14CCCO6)cccccc6))))))))))))cco6)cccccc6

Functional groups:
c=O, cOC, coc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc2oc(-c3ccccc3)cc3c4c5c(ccc4oc(c1)c23)CCC(c1ccccc1)O5

Scaffold Graph/Node level:
OC1CC2OC(C3CCCCC3)CC3C2C(C1)OC1CCC2CCC(C4CCCCC4)OC2C13

Scaffold Graph level:
CC1CC2CC(C3CCCCC3)CC3C2C(C1)CC1CCC2CCC(C4CCCCC4)CC2C13

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Biflavonoids and polyflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavans

NP-Likeness score: 1.13

---

Chemical structure download