Summary

IMPPAT Phytochemical identifier: IMPHY001496

Phytochemical name: 3H-Naphtho(1,8-bc)furan-3,8(4H)-dione, 5,5a,6,7-tetrahydro-7-methyl-5-(1-methylethyl)-, (5R,5aR,7S)-

Synonymous chemical names:
gmelofuran, gmelofuran-a furanosesquiterpenoid, hibiscone c

External chemical identifiers:
CID:156117, ZINC:ZINC000006066719

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Chemical structure information

SMILES:
CC([C@H]1CC(=O)c2c3[C@@H]1C[C@H](C)C(=O)c3oc2)C

InChI:
InChI=1S/C15H18O3/c1-7(2)9-5-12(16)11-6-18-15-13(11)10(9)4-8(3)14(15)17/h6-10H,4-5H2,1-3H3/t8-,9+,10+/m0/s1

InChIKey:
ITOFWMRNIIFZKF-IVZWLZJFSA-N

DeepSMILES:
CC[C@H]CC=O)cc[C@@H]6C[C@H]C)C=O)c6oc9))))))))))))C

Functional groups:
cC(C)=O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2CCC(=O)c3occ1c32

Scaffold Graph/Node level:
OC1CCC2CCC(O)C3OCC1C23

Scaffold Graph level:
CC1CCC2CCC(C)C3CCC1C23

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzofurans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Cadinane sesquiterpenoids

NP-Likeness score: 2.142

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Chemical structure download