Summary

IMPPAT Phytochemical identifier: IMPHY014551

Phytochemical name: Cerleaside A

Synonymous chemical names:
cerleaside a

External chemical identifiers:
CID:101338814, ZINC:ZINC000255269379

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Chemical structure information

SMILES:
CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@]24[C@@H]3CC[C@](C4=O)(C)[C@H](CC2)C2=CC(=O)OC2)C)O[C@H]([C@@H]1O)C

InChI:
InChI=1S/C30H44O8/c1-16-23(32)25(35-4)24(33)26(37-16)38-19-6-9-28(2)18(14-19)5-11-30-12-7-20(17-13-22(31)36-15-17)29(3,27(30)34)10-8-21(28)30/h13,16,18-21,23-26,32-33H,5-12,14-15H2,1-4H3/t16-,18+,19-,20+,21+,23-,24-,25+,26-,28-,29+,30-/m0/s1

InChIKey:
SWTJRDUVJNXNMX-FDZAREAZSA-N

DeepSMILES:
CO[C@H][C@H]O)[C@H]O[C@H]CC[C@][C@@H]C6)CC[C@][C@@H]6CC[C@]C6=O))C)[C@H]CC8))C=CC=O)OC5))))))))))))))C))))))O[C@H][C@@H]6O))C

Functional groups:
CC(C)=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(C2CCC34CCC5CC(OC6CCCCO6)CCC5C3CCC2C4=O)CO1

Scaffold Graph/Node level:
OC1CC(C2CCC34CCC5CC(OC6CCCCO6)CCC5C3CCC2C4O)CO1

Scaffold Graph level:
CC1CCC(C2CCC34CCC5CC(CC6CCCCC6)CCC5C3CCC2C4C)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Cardenolides

NP-Likeness score: 3.023

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Chemical structure download