Summary

IMPPAT Phytochemical identifier: IMPHY013495

Phytochemical name: Lonchocarpenin

Synonymous chemical names:
lonchocarpenin

External chemical identifiers:
CID:54699185, ChEBI:6521, ZINC:ZINC000001531864

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Chemical structure information

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

InChI:
InChI=1S/C27H28O6/c1-15(2)7-12-18-23-19(13-14-27(3,4)33-23)24(31-6)21-22(28)20(26(29)32-25(18)21)16-8-10-17(30-5)11-9-16/h7-11,13-14,28H,12H2,1-6H3

InChIKey:
CCYKXDPVYWRNMH-UHFFFAOYSA-N

DeepSMILES:
COccC=CCOc6ccc%10cO)ccccccc6))OC))))))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: 1.997

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Chemical structure download