Summary

IMPPAT Phytochemical identifier: IMPHY012135

Phytochemical name: [(3S,5R,10S,13R,14S,16S)-3-[(2S,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenant

Synonymous chemical names:
acoschimperoside p

External chemical identifiers:
CID:12537

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Chemical structure information

SMILES:
COC1C(O)[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CCC2C3CC[C@]3([C@]2(O)C[C@@H](C3C2=CC(=O)OC2)OC(=O)C)C)C)OC([C@@H]1O)C

InChI:
InChI=1S/C32H48O10/c1-16-26(35)28(38-5)27(36)29(40-16)42-20-8-10-30(3)19(13-20)6-7-22-21(30)9-11-31(4)25(18-12-24(34)39-15-18)23(41-17(2)33)14-32(22,31)37/h12,16,19-23,25-29,35-37H,6-11,13-15H2,1-5H3/t16?,19-,20+,21?,22?,23+,25?,26+,27?,28?,29-,30+,31-,32+/m1/s1

InChIKey:
UZQOZJNEDXAJEZ-VJPDVXMKSA-N

DeepSMILES:
COCCO)[C@@H]O[C@H]CC[C@][C@@H]C6)CCCC6CC[C@][C@]6O)C[C@@H]C5C=CC=O)OC5))))))OC=O)C))))))C)))))))))C))))))OC[C@@H]6O))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1

Scaffold Graph/Node level:
OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1

Scaffold Graph level:
CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroid lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Cardenolides

NP-Likeness score: 3.082

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Chemical structure download