Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID008453

Phytochemical name: Robustic acid

Synonymous chemical names:
Robustic acid, robustic acid

External chemical identifiers:
CID:CID_54677407, ChEMBL:CHEMBL400777, ChEBI:CHEBI:92953, SureChEMBL:SCHEMBL572212

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Chemical structure information

SMILES:
COc1c2C=CC(Oc2cc2c1c(O)c(c(=O)o2)c1ccc(cc1)OC)(C)C

InChI:
InChI=1S/C22H20O6/c1-22(2)10-9-14-15(28-22)11-16-18(20(14)26-4)19(23)17(21(24)27-16)12-5-7-13(25-3)8-6-12/h5-11,23H,1-4H3

InChIKey:
MBZKDBQDALOSRP-UHFFFAOYSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1oc2cc3c(cc2cc1-c1ccccc1)C=CCO3

Scaffold Graph/Node level:
OC1OC2CC3OCCCC3CC2CC1C1CCCCC1

Scaffold Graph level:
CC1CC2CC3CCCCC3CC2CC1C1CCCCC1

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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: 1.755

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Chemical structure download