Summary

IMPPAT Phytochemical identifier: IMPHY008407

Phytochemical name: Lonchocarpic acid

Synonymous chemical names:
lonchocarpic acid

External chemical identifiers:
CID:54683839, ChEMBL:CHEMBL1527366, ChEBI:109550, ZINC:ZINC000004175461, FDASRS:TDG7LQB7TF, SureChEMBL:SCHEMBL12062109

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Chemical structure information

SMILES:
COc1c2C=CC(Oc2c(c2c1c(O)c(c1ccc(cc1)O)c(=O)o2)CC=C(C)C)(C)C

InChI:
InChI=1S/C26H26O6/c1-14(2)6-11-17-22-18(12-13-26(3,4)32-22)23(30-5)20-21(28)19(25(29)31-24(17)20)15-7-9-16(27)10-8-15/h6-10,12-13,27-28H,11H2,1-5H3

InChIKey:
QKTFIWUHGFCLHF-UHFFFAOYSA-N

DeepSMILES:
COccC=CCOc6ccc%10cO)ccccccc6))O)))))c=O)o6))))))CC=CC)C)))))))C)C

Functional groups:
CC=C(C)C, c=O, cC=CC, cO, cOC, 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: 2.221

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Chemical structure download