Summary

IMPPAT Phytochemical identifier: IMPHY002410

Phytochemical name: Proceroside

Synonymous chemical names:
proceroside

External chemical identifiers:
CID:101618772

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Chemical structure information

SMILES:
O=C[C@]12C[C@H]3O[C@@H]4O[C@H](C)C[C@H]([C@@]4(O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)[C@H](O)C[C@@H]2C1=CC(=O)OC1)C)O)O

InChI:
InChI=1S/C29H40O10/c1-14-7-23(32)29(35)25(37-14)38-21-11-27(13-30)16(9-20(21)39-29)3-4-18-17(27)5-6-26(2)19(10-22(31)28(18,26)34)15-8-24(33)36-12-15/h8,13-14,16-23,25,31-32,34-35H,3-7,9-12H2,1-2H3/t14-,16+,17+,18-,19-,20-,21-,22-,23-,25+,26-,27-,28-,29+/m1/s1

InChIKey:
ZOYMNMNOTJGRKA-BEFXFXSTSA-N

DeepSMILES:
O=C[C@]C[C@H]O[C@@H]O[C@H]C)C[C@H][C@@]6O[C@@H]%10C[C@@H]%14CC[C@@H][C@@H]%18CC[C@][C@]6O)[C@H]O)C[C@@H]5C=CC=O)OC5)))))))))C))))))))))))O))O

Functional groups:
CC1=CC(=O)OC1, CC=O, CO, CO[C@H]1OCCO[C@]1(C)O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(C2CCC3C2CCC2C4CC5OC6OCCCC6OC5CC4CCC23)CO1

Scaffold Graph/Node level:
OC1CC(C2CCC3C2CCC2C4CC5OC6OCCCC6OC5CC4CCC23)CO1

Scaffold Graph level:
CC1CCC(C2CCC3C2CCC2C4CC5CC6CCCCC6CC5CC4CCC23)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Cardenolides

NP-Likeness score: 3.453

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Chemical structure download