Summary

IMPPAT Phytochemical identifier: IMPHY008101

Phytochemical name: 5-(Furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadeca-8,15-diene-7,13-dione

Synonymous chemical names:
fibleucin

External chemical identifiers:
CID:56678199

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Chemical structure information

SMILES:
O=C1OC(CC2(C1=CCC1(C2C2C=CC1(O)C(=O)O2)C)C)c1cocc1

InChI:
InChI=1S/C20H20O6/c1-18-9-14(11-5-8-24-10-11)25-16(21)12(18)3-6-19(2)15(18)13-4-7-20(19,23)17(22)26-13/h3-5,7-8,10,13-15,23H,6,9H2,1-2H3

InChIKey:
KVIOMDMYQSLLQA-UHFFFAOYSA-N

DeepSMILES:
O=COCCCC6=CCCC6CC=CC6O)C=O)O6)))))))C)))))C)))ccocc5

Functional groups:
CC=C(C)C(=O)OC, CC=CC, CO, COC(C)=O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC(c2ccoc2)CC2C1=CCC1C3C=CC(OC3=O)C21

Scaffold Graph/Node level:
OC1OC(C2CCOC2)CC2C1CCC1C3CCC(OC3O)C21

Scaffold Graph level:
CC1CC2CCC1C1CCC3C(C)CC(C4CCCC4)CC3C21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Naphthopyrans

NP Classifier Biosynthetic pathway: Terpenoids

NP-Likeness score: 3.24

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Chemical structure download