Summary

IMPPAT Phytochemical identifier: IMPHY003845

Phytochemical name: Periplorhamnoside

Synonymous chemical names:
periplorhamnoside

External chemical identifiers:
CID:49799055, ChEMBL:CHEMBL1169855, ZINC:ZINC000096900623

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Chemical structure information

SMILES:
O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)CC[C@H]1[C@H]2CC[C@]2([C@]1(C)CC[C@@H](C2)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)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-CSOOXTHUSA-N

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