Summary

IMPPAT Phytochemical identifier: IMPHY003847

Phytochemical name: Peripalloside

Synonymous chemical names:
peripalloside

External chemical identifiers:
CID:19880

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Chemical structure information

SMILES:
O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)CCC1C2CC[C@]2([C@]1(C)CC[C@@H](C2)O[C@@H]1OC(C)[C@H](C(C1O)O)O)O)O

InChI:
InChI=1S/C29H44O9/c1-15-22(31)23(32)24(33)25(37-15)38-17-4-8-26(2)19-5-9-27(3)18(16-12-21(30)36-14-16)7-11-29(27,35)20(19)6-10-28(26,34)13-17/h12,15,17-20,22-25,31-35H,4-11,13-14H2,1-3H3/t15?,17-,18+,19?,20?,22+,23?,24?,25-,26+,27+,28-,29-/m0/s1

InChIKey:
RAWRNCRYFFPACC-DETBBISXSA-N

DeepSMILES:
O=COCC=C5)[C@H]CC[C@][C@]5C)CCCC6CC[C@][C@]6C)CC[C@@H]C6)O[C@@H]OCC)[C@H]CC6O))O))O))))))))))O)))))))))O

Functional groups:
CC1=CC(=O)OC1, CO, 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: 2.948

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Chemical structure download