Summary

IMPPAT Phytochemical identifier: IMPHY002421

Phytochemical name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4S,5R,9R,10S,13R,14R)-10,14-dihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

Synonymous chemical names:
cofaryloside

External chemical identifiers:
CID:101603219

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC(=O)[C@]2(C)CCC[C@@]3([C@@H]2CC[C@]24[C@@]3(O)CC[C@H](C2)[C@@](C4)(O)CO)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C26H42O10/c1-22(21(32)36-20-19(31)18(30)17(29)15(11-27)35-20)6-3-7-23(2)16(22)5-8-24-10-14(4-9-26(23,24)34)25(33,12-24)13-28/h14-20,27-31,33-34H,3-13H2,1-2H3/t14-,15-,16-,17-,18+,19-,20+,22-,23-,24+,25+,26-/m1/s1

InChIKey:
VEZJUFUSLIUNOY-XTXOPGGVSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC=O)[C@]C)CCC[C@@][C@@H]6CC[C@][C@@]6O)CC[C@H]C6)[C@@]C7)O)CO)))))))))))C))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CCCCO1)C1CCCC2C1CCC13CCC(CCC21)C3

Scaffold Graph/Node level:
OC(OC1CCCCO1)C1CCCC2C1CCC13CCC(CCC21)C3

Scaffold Graph level:
CC(CC1CCCCC1)C1CCCC2C1CCC13CCC(CCC21)C3

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Norkaurane diterpenoids

NP-Likeness score: 2.995

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Chemical structure download