Summary

IMPPAT Phytochemical identifier: IMPHY010425

Phytochemical name: Pariphyllin

Synonymous chemical names:
pariphyllin

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C3(O4)CCC(CO3)C)C)C2)C)[C@@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@H]([C@H]([C@H]1O)O)CO)O

InChI:
InChI=1S/C44H70O16/c1-19-8-13-44(53-18-19)20(2)30-27(60-44)15-26-24-7-6-22-14-23(9-11-42(22,4)25(24)10-12-43(26,30)5)55-41-36(52)38(59-40-34(50)32(48)28(16-45)56-40)37(29(17-46)57-41)58-39-35(51)33(49)31(47)21(3)54-39/h6,19-21,23-41,45-52H,7-18H2,1-5H3/t19?,20?,21-,23+,24?,25?,26?,27?,28+,29-,30?,31-,32-,33-,34-,35-,36-,37-,38+,39+,40+,41-,42?,43?,44?/m1/s1

InChIKey:
LWNOIQJAJMHMSM-HBAQUXISSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H]CCCC=CCCC6CCCC6CCC5CC)CO5)CCCCO6))C))))))))))C))))))))C6))C))))))[C@@H][C@@H][C@@H]6O[C@@H]O[C@H]C)[C@H][C@H][C@H]6O))O))O)))))))O[C@@H]O[C@H][C@H][C@H]5O))O))CO)))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CC(OC3CC(OC4CCCO4)C(OC4CCCCO4)CO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1

Scaffold Graph/Node level:
C1CCC(OC2COC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)CC2OC2CCCO2)OC1

Scaffold Graph level:
C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)CC2CC2CCCC2)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: 2.478

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Chemical structure download