Summary

IMPPAT Phytochemical identifier: IMPHY010455

Phytochemical name: (1R,2R,3R,7S,9R,13R,14S,15R,17S)-3,15-dihydroxy-17-(hydroxymethyl)-2,6,14-trimethyl-10-oxahexacyclo[7.7.1.02,7.03,15.07,14.013,17]heptadec-5-ene-4,11,16-trione

Synonymous chemical names:
shinjulactone c

External chemical identifiers:
CID:71717359, ZINC:ZINC000095593940

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Chemical structure information

SMILES:
OC[C@]12[C@@H]3OC(=O)C[C@H]1[C@]1([C@@]4(C3)[C@]3([C@@H]2C(=O)[C@@]1([C@@]3(O)C(=O)C=C4C)O)C)C

InChI:
InChI=1S/C20H22O7/c1-8-4-10(22)19(25)16(3)13-14(24)20(19,26)15(2)9-5-12(23)27-11(6-18(8,15)16)17(9,13)7-21/h4,9,11,13,21,25-26H,5-7H2,1-3H3/t9-,11+,13-,15-,16+,17+,18-,19+,20+/m0/s1

InChIKey:
QUDGSOQXSJGXMH-HDFMWDNXSA-N

DeepSMILES:
OC[C@][C@@H]OC=O)C[C@H]6[C@][C@@]C8)[C@][C@@H]%10C=O)[C@@]6[C@@]5O)C=O)C=C9C)))))O))))C)))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C3C(CC45C=CC(=O)C6C(C(=O)C3C64)C25)O1

Scaffold Graph/Node level:
OC1CC2C3C(CC45CCC(O)C6C(C(O)C3C64)C25)O1

Scaffold Graph level:
CC1CC2CC34CCC(C)C5C6C(C)C(C2C(C1)C63)C54

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Quassinoids

NP-Likeness score: 2.954

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Chemical structure download