Summary

IMPPAT Phytochemical identifier: IMPHY010207

Phytochemical name: Prosapogenol

Synonymous chemical names:
prosapogenol

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)CO[C@H]([C@@H]2O)O[C@H]2[C@]3(C)CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)CC[C@@H]([C@]4(C)CO)O)[C@@H]3CC([C@H]2O)(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C41H68O13/c1-36(2)16-21-20-8-9-25-38(4)12-11-26(45)39(5,19-43)24(38)10-13-41(25,7)40(20,6)15-14-37(21,3)33(32(36)50)54-34-30(49)31(22(44)18-51-34)53-35-29(48)28(47)27(46)23(17-42)52-35/h8,21-35,42-50H,9-19H2,1-7H3/t21-,22-,23+,24+,25+,26-,27+,28-,29+,30+,31-,32-,33+,34-,35-,37+,38-,39+,40+,41+/m0/s1

InChIKey:
QFLRMMVPMLLFFR-DRTCTCRNSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H][C@@H]O)CO[C@H][C@@H]6O))O[C@H][C@]C)CC[C@@]C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H][C@]6C)CO)))O))))))))))))[C@@H]6CC[C@H]%10O))C)C)))))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=C2C3CCCC(OC4CC(OC5CCCCO5)CCO4)C3CCC2C2CCC3CCCCC3C2C1

Scaffold Graph/Node level:
C1CCC(OC2CCOC(OC3CCCC4C3CCC3C5CCC6CCCCC6C5CCC43)C2)OC1

Scaffold Graph level:
C1CCC(CC2CCCC(CC3CCCC4C3CCC3C5CCC6CCCCC6C5CCC43)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: Oleanane triterpenoids

NP-Likeness score: 2.784

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Chemical structure download