Summary

IMPPAT Phytochemical identifier: IMPHY008123

Phytochemical name: Warabisterone

Synonymous chemical names:
ponasteroside a, ponasteroside-a

External chemical identifiers:
CID:631338

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Chemical structure information

SMILES:
OCC1OC(OC2CC3C(=O)C=C4C(C3(CC2O)C)CCC2(C4(O)CCC2C(C(CCC(C)C)O)(O)C)C)C(C(C1O)O)O

InChI:
InChI=1S/C33H54O11/c1-16(2)6-7-25(37)32(5,41)24-9-11-33(42)18-12-20(35)19-13-22(43-29-28(40)27(39)26(38)23(15-34)44-29)21(36)14-30(19,3)17(18)8-10-31(24,33)4/h12,16-17,19,21-29,34,36-42H,6-11,13-15H2,1-5H3

InChIKey:
CNAKQRUFJWYXIC-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCCCC=O)C=CCC6CC%10O)))C))CCCC6O)CCC5CCCCCC)C))))O))O)C))))))C))))))))))))CCC6O))O))O

Functional groups:
CC(=O)C=C(C)C, CO, COC(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2C3CCCC3CCC2C2CCC(OC3CCCCO3)CC12

Scaffold Graph/Node level:
OC1CC2C3CCCC3CCC2C2CCC(OC3CCCCO3)CC12

Scaffold Graph level:
CC1CC2C3CCCC3CCC2C2CCC(CC3CCCCC3)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 Classifier Class: Ecdysteroids

NP-Likeness score: 3.325

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Chemical structure download