Summary

IMPPAT Phytochemical identifier: IMPHY002337

Phytochemical name: Pariphyllin-b

Synonymous chemical names:
pariphyllin-b

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4CC4C3[C@H](C)[C@]3(O4)CC[C@H](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[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO)O

InChI:
InChI=1S/C50H80O21/c1-20-8-13-50(62-19-20)21(2)32-28(71-50)15-27-25-7-6-23-14-24(9-11-48(23,4)26(25)10-12-49(27,32)5)64-47-40(61)43(70-44-37(58)35(56)30(17-52)66-44)41(31(18-53)67-47)68-46-39(60)42(33(54)22(3)63-46)69-45-38(59)36(57)34(55)29(16-51)65-45/h6,20-22,24-47,51-61H,7-19H2,1-5H3/t20-,21+,22+,24+,25-,26+,27+,28?,29-,30+,31-,32?,33+,34-,35+,36+,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47-,48+,49+,50-/m1/s1

InChIKey:
QOUZNYAFCPXBAC-PTDSFQFESA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CCC5[C@H]C)[C@]O5)CC[C@H]CO6))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[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O)))))))O[C@@H]O[C@H][C@@H][C@H]5O))O))CO)))))))O

Functional groups:
CC=C(C)C, 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:
C1=C2CC(OC3CC(OC4CCCO4)C(OC4CC(OC5CCCCO5)CCO4)CO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1

Scaffold Graph/Node level:
C1CCC(OC2CCOC(OC3COC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)CC3OC3CCCO3)C2)OC1

Scaffold Graph level:
C1CCC(CC2CCCC(CC3CCC(CC4CCC5C(CCC6C5CCC5C7CC8(CCCCC8)CC7CC56)C4)CC3CC3CCCC3)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: 2.095

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Chemical structure download