Summary

IMPPAT Phytochemical identifier: IMPHY010485

Phytochemical name: Perusitin

Synonymous chemical names:
perusitin

Chemical structure information

SMILES:
CO[C@H]1[C@@H](O)[C@H](OC2CCC3(C(C2)CCC2C3CCC3(C2(O)CCC3C2=CC(=O)OC2)C)C(=O)O)O[C@@H]([C@H]1O)C

InChI:
InChI=1S/C30H44O10/c1-15-23(32)25(37-3)24(33)26(39-15)40-18-6-10-29(27(34)35)17(13-18)4-5-21-20(29)7-9-28(2)19(8-11-30(21,28)36)16-12-22(31)38-14-16/h12,15,17-21,23-26,32-33,36H,4-11,13-14H2,1-3H3,(H,34,35)/t15-,17?,18?,19?,20?,21?,23-,24-,25-,26+,28?,29?,30?/m1/s1

InChIKey:
XLAOCDXNBCBTFH-BZFOUQCXSA-N

DeepSMILES:
CO[C@H][C@@H]O)[C@H]OCCCCCC6)CCCC6CCCC6O)CCC5C=CC=O)OC5)))))))))C)))))))))C=O)O)))))))O[C@@H][C@H]6O))C

Functional groups:
CC(=O)O, 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: 3.081

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Chemical structure download