Summary

IMPPAT Phytochemical identifier: IMPHY008132

Phytochemical name: (1S,2R,4R,5R,10S,11R,13S,14R,15R,18R)-5-ethenyl-14-hydroxy-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione

Synonymous chemical names:
inumakilactone b

External chemical identifiers:
CID:101593067, ZINC:ZINC000085509015

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Chemical structure information

SMILES:
C=C[C@H]1OC(=O)C=C2[C@]31O[C@@H]3[C@H]1OC(=O)[C@@]3([C@H]1[C@]2(C)[C@H]1O[C@H]1[C@@H]3O)C

InChI:
InChI=1S/C18H18O7/c1-4-7-18-6(5-8(19)22-7)16(2)11-9(14(18)25-18)24-15(21)17(11,3)12(20)10-13(16)23-10/h4-5,7,9-14,20H,1H2,2-3H3/t7-,9+,10+,11-,12+,13+,14-,16-,17-,18-/m1/s1

InChIKey:
VLRYBJQMQSJMHB-TXKOSJJRSA-N

DeepSMILES:
C=C[C@H]OC=O)C=C[C@@]6O[C@@H]3[C@H]OC=O)[C@@][C@H]5[C@]%10C)[C@H]O[C@H]3[C@@H]7O)))))))C

Functional groups:
C=CC, CC1=CC(=O)OC[C@]12O[C@@H]2C, CO, COC(C)=O, C[C@H]1O[C@H]1C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2C3C4OC4CC4C(=O)OC(C43)C3OC23CO1

Scaffold Graph/Node level:
OC1CC2C3C4OC4CC4C(O)OC(C43)C3OC23CO1

Scaffold Graph level:
CC1CCC23CC2C2CC(C)C4CC5CC5C(C42)C3C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Naphthopyrans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Nagilactone diterpenoids

NP-Likeness score: 3.688

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Chemical structure download