Summary

IMPPAT Phytochemical identifier: IMPHY006867

Phytochemical name: Osladin

Synonymous chemical names:
osladin

External chemical identifiers:
CID:441890, ChEBI:7800

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)C(=O)C[C@@H]2[C@@H]3CC[C@]3([C@H]2CCC3[C@@H](C2CC[C@H]([C@H](O2)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O

InChI:
InChI=1S/C45H74O17/c1-18-7-10-29(59-40(18)62-42-38(55)35(52)32(49)21(4)57-42)19(2)24-8-9-25-23-16-28(47)27-15-22(11-13-45(27,6)26(23)12-14-44(24,25)5)58-43-39(36(53)33(50)30(17-46)60-43)61-41-37(54)34(51)31(48)20(3)56-41/h18-27,29-43,46,48-55H,7-17H2,1-6H3/t18-,19+,20+,21+,22+,23+,24?,25+,26+,27-,29?,30-,31+,32+,33-,34-,35-,36+,37-,38-,39-,40-,41+,42+,43-,44-,45-/m1/s1

InChIKey:
QZOALWMSYRBZSA-XSAMIUIESA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6)C=O)C[C@@H][C@@H]6CC[C@][C@H]6CCC5[C@@H]CCC[C@H][C@H]O6)O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))C)))))C))))))C)))))))))C))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C3CCC(CC4CCCC(OC5CCCCO5)O4)C3CCC2C2CCC(OC3OCCCC3OC3CCCCO3)CC12

Scaffold Graph/Node level:
OC1CC2C3CCC(CC4CCCC(OC5CCCCO5)O4)C3CCC2C2CCC(OC3OCCCC3OC3CCCCO3)CC12

Scaffold Graph level:
CC1CC2C3CCC(CC4CCCC(CC5CCCCC5)C4)C3CCC2C2CCC(CC3CCCCC3CC3CCCCC3)CC12

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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: Steroidal glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP-Likeness score: 2.213

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Chemical structure download