Summary
IMPPAT Phytochemical identifier: IMPHY008672
Phytochemical name: Pariphyllin A
Synonymous chemical names:pariphyllin a, pariphyllin-a
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)[C@@H]([C@H]([C@H]1O)O)O)OInChI:InChI=1S/C51H82O21/c1-20-9-14-51(63-19-20)21(2)32-29(72-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)66-48-41(62)44(71-45-38(59)36(57)33(54)22(3)64-45)42(31(18-53)68-48)69-47-40(61)43(34(55)23(4)65-47)70-46-39(60)37(58)35(56)30(17-52)67-46/h7,20-23,25-48,52-62H,8-19H2,1-6H3/t20-,21+,22+,23+,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+,51-/m1/s1InChIKey:UCLYDZZDXSUIMC-ZJCGWLJCSA-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)[C@@H][C@H][C@H]6O))O))O)))))))O
Functional groups:CC=C(C)C, CO, CO[C@@H](C)OC, CO[C@H](C)OC, CO[C@](C)(C)OC
Molecular scaffolds
Scaffold Graph/Node/Bond level:C1=C2CC(OC3CC(OC4CCCCO4)C(OC4CC(OC5CCCCO5)CCO4)CO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1
Scaffold Graph/Node level:C1CCC(OC2CCOC(OC3COC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)CC3OC3CCCCO3)C2)OC1
Scaffold Graph level:C1CCC(CC2CCCC(CC3CCC(CC4CCC5C(CCC6C5CCC5C7CC8(CCCCC8)CC7CC56)C4)CC3CC3CCCCC3)C2)CC1
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like moleculesClassyFire 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: 2.108
Chemical structure download
