Summary

IMPPAT Phytochemical identifier: IMPHY001722

Phytochemical name: Dracorubin

Synonymous chemical names:
dracocarmin, dracorubin

External chemical identifiers:
CID:160270, ChEMBL:CHEMBL485799, ChEBI:4714, ZINC:ZINC000004098302

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Chemical structure information

SMILES:
COc1cc2oc3c4c(c2c2c1CC[C@H](O2)c1ccccc1)cc(oc4cc(=O)c3C)c1ccccc1

InChI:
InChI=1S/C32H24O5/c1-18-23(33)16-27-29-22(15-25(35-27)20-11-7-4-8-12-20)30-28(37-31(18)29)17-26(34-2)21-13-14-24(36-32(21)30)19-9-5-3-6-10-19/h3-12,15-17,24H,13-14H2,1-2H3/t24-/m0/s1

InChIKey:
FWKBXSPDFCAHFN-DEOSSOPVSA-N

DeepSMILES:
COcccocccc6cc%10CC[C@H]O6)cccccc6))))))))))))ccoc6cc=O)c%10C))))))cccccc6

Functional groups:
c=O, cOC, coc

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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

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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: 1.269

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Chemical structure download