Summary

IMPPAT Phytochemical identifier: IMPHY002223

Phytochemical name: (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[[(3S,8S,9S,10R,13S,14S,16S,17S)-16-hydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phen

Synonymous chemical names:
balagyptin

External chemical identifiers:
CID:101683498

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Chemical structure information

SMILES:
O[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@@H]([C@@H]3[C@H](O)C)O)C)C2)C)O[C@@H]([C@H]1O)CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O

InChI:
InChI=1S/C39H64O16/c1-15(40)25-23(41)13-22-20-7-6-18-12-19(8-10-38(18,4)21(20)9-11-39(22,25)5)53-37-34(55-36-33(49)30(46)27(43)17(3)52-36)31(47)28(44)24(54-37)14-50-35-32(48)29(45)26(42)16(2)51-35/h6,15-17,19-37,40-49H,7-14H2,1-5H3/t15-,16+,17+,19+,20-,21+,22+,23+,24-,25+,26+,27+,28-,29-,30-,31+,32-,33-,34-,35-,36+,37-,38+,39+/m1/s1

InChIKey:
DHEBGTQGALZORI-SVEVFTHBSA-N

DeepSMILES:
O[C@@H][C@@H]O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O))))))[C@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@@H][C@@H]5[C@H]O)C)))O))))C))))))))C6))C))))))O[C@@H][C@H]6O))CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CC(OC3OC(COC4CCCCO4)CCC3OC3CCCCO3)CCC2C2CCC3CCCC3C2C1

Scaffold Graph/Node level:
C1CCC(OCC2CCC(OC3CCCCO3)C(OC3CCC4C(CCC5C6CCCC6CCC45)C3)O2)OC1

Scaffold Graph level:
C1CCC(CCC2CCC(CC3CCCCC3)C(CC3CCC4C(CCC5C6CCCC6CCC45)C3)C2)CC1

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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: Pregnane steroids

NP-Likeness score: 2.327

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Chemical structure download