Summary

IMPPAT Phytochemical identifier: IMPHY002343

Phytochemical name: Bacogenin a2

Synonymous chemical names:
bacogenin a2

Chemical structure information

SMILES:
OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)OC[C@H]([C@H]1O[C@@H]([C@@H]([C@H]1O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]31CO[C@]1(C3)[C@@H]2[C@@](C)(O)[C@@H](CO1)C=C(C)C)C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C46H74O17/c1-21(2)14-22-16-58-46-19-45(20-59-46)23(37(46)44(22,7)55)8-9-28-42(5)12-11-29(41(3,4)27(42)10-13-43(28,45)6)62-40-35(54)32(51)36(63-40)26(61-38-33(52)30(49)24(48)17-56-38)18-57-39-34(53)31(50)25(15-47)60-39/h14,22-40,47-55H,8-13,15-20H2,1-7H3/t22-,23-,24+,25+,26-,27+,28-,29+,30+,31+,32-,33-,34-,35-,36-,37+,38+,39-,40+,42+,43-,44+,45+,46-/m1/s1

InChIKey:
MOTXTNHNHWTPDJ-UZSSWEHUSA-N

DeepSMILES:
OC[C@@H]O[C@H][C@@H][C@H]5O))O))OC[C@H][C@H]O[C@@H][C@@H][C@H]5O))O))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@]6CO[C@]C5)[C@@H]6[C@@]C)O)[C@@H]CO6))C=CC)C))))))))))))))C)))))C)))))))))O[C@@H]OC[C@@H][C@@H][C@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC(COC2CCCO2)C2CCC(OC3CCC4C(CCC5C4CCC4C6CCCOC67CC54CO7)C3)O2)OC1

Scaffold Graph/Node level:
C1CCC(OC(COC2CCCO2)C2CCC(OC3CCC4C(CCC5C4CCC4C6CCCOC67CC54CO7)C3)O2)OC1

Scaffold Graph level:
C1CCC(CC(CCC2CCCC2)C2CCC(CC3CCC4C(CCC5C4CCC4C6CCCCC67CCC54C7)C3)C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Dammarane and Protostane triterpenoids

NP-Likeness score: 2.622

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Chemical structure download