Summary

IMPPAT Phytochemical identifier: IMPHY010475

Phytochemical name: Uzarin

Synonymous chemical names:
uzarin

External chemical identifiers:
CID:11967819, SureChEMBL:SCHEMBL1652279

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Chemical structure information

SMILES:
OCC1O[C@@H](OCC2O[C@@H](O[C@@H]3CC[C@]4([C@@H](C3)CCC3C4CC[C@]4([C@]3(O)CC[C@@H]4C3=CC(=O)OC3)C)C)C(C([C@@H]2O)O)O)C(C([C@@H]1O)O)O

InChI:
InChI=1S/C35H54O14/c1-33-8-5-18(47-32-30(43)28(41)26(39)23(49-32)15-46-31-29(42)27(40)25(38)22(13-36)48-31)12-17(33)3-4-21-20(33)6-9-34(2)19(7-10-35(21,34)44)16-11-24(37)45-14-16/h11,17-23,25-32,36,38-44H,3-10,12-15H2,1-2H3/t17-,18-,19-,20?,21?,22?,23?,25-,26-,27?,28?,29?,30?,31-,32-,33+,34-,35+/m1/s1

InChIKey:
COIUWGNHAYDCDZ-KEELYLMESA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCC(COC6CCCCO6)O5)CC4CCC23)CO1

Scaffold Graph/Node level:
OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCC(COC6CCCCO6)O5)CC4CCC23)CO1

Scaffold Graph level:
CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCC(CCC6CCCCC6)C5)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: 2.563

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Chemical structure download