Summary

IMPPAT Phytochemical identifier: IMPHY015089

Phytochemical name: 3-[(3S,5R,10R,13R,14S,17R)-3-[(2S,5R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-y

Synonymous chemical names:
theveneriin

External chemical identifiers:
CID:23292

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Chemical structure information

SMILES:
COC1C(O)[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CCC2C3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)CO)OC([C@H]1O)C

InChI:
InChI=1S/C30H46O9/c1-16-24(33)26(36-3)25(34)27(38-16)39-19-6-10-29(15-31)18(13-19)4-5-22-21(29)7-9-28(2)20(8-11-30(22,28)35)17-12-23(32)37-14-17/h12,16,18-22,24-27,31,33-35H,4-11,13-15H2,1-3H3/t16?,18-,19+,20-,21?,22?,24-,25?,26?,27-,28-,29-,30+/m1/s1

InChIKey:
RUXOGPGQKCWGOH-DGORKHCUSA-N

DeepSMILES:
COCCO)[C@@H]O[C@H]CC[C@][C@@H]C6)CCCC6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))CO)))))))OC[C@H]6O))C

Functional groups:
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(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: 3.204

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Chemical structure download