Summary

IMPPAT Phytochemical identifier: IMPHY000669

Phytochemical name: Cryptanoside A

Synonymous chemical names:
cryptanoside a

Chemical structure information

SMILES:
CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)C[C@H]2[C@@]4([C@@H]3[C@H](O)C(=O)[C@]3([C@]4(O)CC[C@@H]3C3=CC(=O)OC3)C)O2)C)O[C@H]([C@@H]1O)C

InChI:
InChI=1S/C30H42O10/c1-14-23(32)19(36-4)12-22(38-14)39-17-5-7-27(2)16(10-17)11-20-30(40-20)25(27)24(33)26(34)28(3)18(6-8-29(28,30)35)15-9-21(31)37-13-15/h9,14,16-20,22-25,32-33,35H,5-8,10-13H2,1-4H3/t14-,16-,17-,18+,19-,20-,22-,23-,24-,25+,27-,28-,29+,30-/m0/s1

InChIKey:
HGZQTHMHTBGLMG-TZUBOXRBSA-N

DeepSMILES:
CO[C@H]C[C@H]O[C@H]CC[C@][C@@H]C6)C[C@H][C@@][C@@H]6[C@H]O)C=O)[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))O3)))))C))))))O[C@H][C@@H]6O))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(C2CCC3C2C(=O)CC2C4CCC(OC5CCCCO5)CC4CC4OC423)CO1

Scaffold Graph/Node level:
OC1CC(C2CCC3C2C(O)CC2C4CCC(OC5CCCCO5)CC4CC4OC423)CO1

Scaffold Graph level:
CC1CCC(C2CCC3C2C(C)CC2C4CCC(CC5CCCCC5)CC4CC4CC423)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: 3.397

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Chemical structure download