Summary

IMPPAT Phytochemical identifier: IMPHY001579

Phytochemical name: (1R,4S,5aS,9aS)-1,4-dihydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one

Synonymous chemical names:
fuegin, fuegine

External chemical identifiers:
CID:15407259, ZINC:ZINC000013485667, SureChEMBL:SCHEMBL7749358, MolPort-035-706-192

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Chemical structure information

SMILES:
O[C@H]1C[C@H]2C(C)(C)CCC[C@@]2(C2=C1C(=O)O[C@H]2O)C

InChI:
InChI=1S/C15H22O4/c1-14(2)5-4-6-15(3)9(14)7-8(16)10-11(15)13(18)19-12(10)17/h8-9,13,16,18H,4-7H2,1-3H3/t8-,9-,13+,15-/m0/s1

InChIKey:
FFDNVMGPKVVVOG-JCTPYMPQSA-N

DeepSMILES:
O[C@H]C[C@H]CC)C)CCC[C@@]6C=C%10C=O)O[C@H]5O))))))C

Functional groups:
CC1=C(C)[C@H](O)OC1=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC2=C1CCC1CCCCC21

Scaffold Graph/Node level:
OC1OCC2C3CCCCC3CCC12

Scaffold Graph level:
CC1CCC2C1CCC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Naphthofurans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Drimane sesquiterpenoids

NP-Likeness score: 3.276

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Chemical structure download