Summary

IMPPAT Phytochemical identifier: IMPHY010486

Phytochemical name: Peruvoside-2'-monoacetate

Synonymous chemical names:
peruvoside-2'-monoacetate

Chemical structure information

SMILES:
CO[C@H]1[C@@H](OC(=O)C)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CCC2C3CC[C@]3(C2(O)CCC3C2=CC(=O)OC2)C)C=O)O[C@@H]([C@@H]1O)C

InChI:
InChI=1S/C32H46O10/c1-17-26(36)27(38-4)28(41-18(2)34)29(40-17)42-21-7-11-31(16-33)20(14-21)5-6-24-23(31)8-10-30(3)22(9-12-32(24,30)37)19-13-25(35)39-15-19/h13,16-17,20-24,26-29,36-37H,5-12,14-15H2,1-4H3/t17-,20-,21+,22?,23?,24?,26+,27-,28-,29+,30-,31-,32?/m1/s1

InChIKey:
UIOPCIPXZFHRFW-VVKOIINWSA-N

DeepSMILES:
CO[C@H][C@@H]OC=O)C)))[C@H]O[C@H]CC[C@][C@@H]C6)CCCC6CC[C@]C6O)CCC5C=CC=O)OC5)))))))))C)))))))))C=O)))))))O[C@@H][C@@H]6O))C

Functional groups:
CC(=O)OC, CC1=CC(=O)OC1, CC=O, 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: 3.242

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Chemical structure download