Summary

IMPPAT Phytochemical identifier: IMPHY005867

Phytochemical name: Robustin

Synonymous chemical names:
robustin

External chemical identifiers:
CID:54708253, ZINC:ZINC000014687503

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Chemical structure information

SMILES:
COc1c2C=CC(Oc2cc2c1c(O)c(c(=O)o2)c1ccc2c(c1)OCO2)(C)C

InChI:
InChI=1S/C22H18O7/c1-22(2)7-6-12-14(29-22)9-16-18(20(12)25-3)19(23)17(21(24)28-16)11-4-5-13-15(8-11)27-10-26-13/h4-9,23H,10H2,1-3H3

InChIKey:
LCSCNPZJBMHOJH-UHFFFAOYSA-N

DeepSMILES:
COccC=CCOc6ccc%10cO)cc=O)o6))cccccc6)OCO5)))))))))))))))C)C

Functional groups:
c1cOCO1, c=O, cC=CC, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1oc2cc3c(cc2cc1-c1ccc2c(c1)OCO2)C=CCO3

Scaffold Graph/Node level:
OC1OC2CC3OCCCC3CC2CC1C1CCC2OCOC2C1

Scaffold Graph level:
CC1CC2CC3CCCCC3CC2CC1C1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Hydroxyisoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Pyranocoumarins

NP-Likeness score: 1.834

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Chemical structure download