Summary

IMPPAT Phytochemical identifier: IMPHY007889

Phytochemical name: (4S)-4-[(1R,3S,5S,8S,9S,10R,11R,13S,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-

Synonymous chemical names:
dihydroouabain

External chemical identifiers:
CID:91873479

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Chemical structure information

SMILES:
OC[C@@]12[C@H](O)C[C@@H](C[C@@]2(O)CC[C@H]2[C@@H]1[C@H](O)C[C@@]1([C@]2(O)CC[C@@H]1[C@H]1COC(=O)C1)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O

InChI:
InChI=1S/C29H46O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h13-19,21-25,30-32,34-38H,3-12H2,1-2H3/t13-,14+,15-,16+,17-,18+,19+,21+,22-,23+,24+,25-,26-,27-,28+,29-/m0/s1

InChIKey:
ZTFGOPUOTATSAL-HJERHWCISA-N

DeepSMILES:
OC[C@][C@H]O)C[C@@H]C[C@@]6O)CC[C@H][C@@H]%10[C@H]O)C[C@@][C@]6O)CC[C@@H]5[C@H]COC=O)C5)))))))))C))))))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(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