Summary

IMPPAT Phytochemical identifier: IMPHY013856

Phytochemical name: (2R,4S,5R,10S,12S,14R,15R,18R)-5-[(2R)-2-hydroxy-1-methylsulfinylpropan-2-yl]-10,15-dimethyl-3,6,13,17-tetraoxahexacyclo[8.7.1.02,4.04,9.012,14.015,18]octadec-8-ene-7,16-dione

Synonymous chemical names:
podolactone c

External chemical identifiers:
CID:100699

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Chemical structure information

SMILES:
CS(=O)C[C@@]([C@H]1OC(=O)C=C2[C@]31O[C@@H]3C1OC(=O)[C@@]3([C@H]1[C@]2(C)C[C@H]1[C@@H]3O1)C)(O)C

InChI:
InChI=1S/C20H24O8S/c1-17-6-8-13(25-8)19(3)12(17)11(27-16(19)22)14-20(28-14)9(17)5-10(21)26-15(20)18(2,23)7-29(4)24/h5,8,11-15,23H,6-7H2,1-4H3/t8-,11?,12+,13-,14+,15+,17+,18-,19+,20-,29?/m0/s1

InChIKey:
SZWRHPLVENMBBZ-MHTREMEFSA-N

DeepSMILES:
CS=O)C[C@@][C@H]OC=O)C=C[C@@]6O[C@@H]3COC=O)[C@@][C@H]5[C@]%10C)C[C@H][C@@H]6O3))))))C)))))))))))))O)C

Functional groups:
CO, COC(C)=O, CS(C)=O, C[C@@H]1O[C@@H]1C, C[C@H]1O[C@]12COC(=O)C=C2C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2C3CC4OC4C4C(=O)OC(C34)C3OC23CO1

Scaffold Graph/Node level:
OC1CC2C3CC4OC4C4C(O)OC(C34)C3OC23CO1

Scaffold Graph level:
CC1CCC23CC2C2CC(C)C4C5CC5CC(C24)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: 3.429

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Chemical structure download