Summary

IMPPAT Phytochemical identifier: IMPHY010783

Phytochemical name: Torvonin B

Synonymous chemical names:
torvonin b

Chemical structure information

SMILES:
C[C@@H]1CO[C@]2([C@@H](C1)O)OC1C([C@@H]2C)[C@@]2([C@@H](C1)C1C[C@H](O)[C@@H]3[C@](C1CC2)(C)CC[C@@H](C3)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)O)O)O)C

InChI:
InChI=1S/C39H64O13/c1-16-11-27(41)39(47-15-16)17(2)28-26(52-39)14-23-21-13-25(40)24-12-20(7-9-37(24,5)22(21)8-10-38(23,28)6)50-36-34(32(45)30(43)19(4)49-36)51-35-33(46)31(44)29(42)18(3)48-35/h16-36,40-46H,7-15H2,1-6H3/t16-,17-,18+,19+,20-,21?,22?,23-,24+,25-,26?,27+,28?,29-,30+,31-,32-,33+,34+,35-,36-,37+,38-,39-/m0/s1

InChIKey:
BMZVZISUTWQFIR-QPOYQENBSA-N

DeepSMILES:
C[C@@H]CO[C@][C@@H]C6)O))OCC[C@@H]5C))[C@@][C@@H]C5)CC[C@H]O)[C@@H][C@]C6CC%10)))C)CC[C@@H]C6)O[C@@H]O[C@H]C)[C@H][C@@H][C@H]6O[C@@H]O[C@H]C)[C@@H][C@@H][C@H]6O))O))O)))))))O))O)))))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5CC6(CCCCO6)OC5CC34)C2)OC1

Scaffold Graph/Node level:
C1CCC(OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5CC6(CCCCO6)OC5CC34)C2)OC1

Scaffold Graph level:
C1CCC(CC2CCCCC2CC2CCC3C(CCC4C3CCC3C5CC6(CCCCC6)CC5CC34)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: Spirostane steroids

NP-Likeness score: 2.722

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Chemical structure download