Summary

IMPPAT Phytochemical identifier: IMPHY008759

Phytochemical name: Pratioside A

Synonymous chemical names:
pratioside a

External chemical identifiers:
CID:44152530

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Chemical structure information

SMILES:
OC[C@H]1O[C@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(C2CC[C@]3(C(=CCC4C3CC[C@]3(C4C[C@H]4C3(O)[C@H](C)C3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C45H72O19/c1-19-7-12-43(58-18-19)20(2)44(57)29(63-43)14-25-23-6-5-21-13-22(8-10-41(21,3)24(23)9-11-42(25,44)4)45(64-40-37(56)34(53)31(50)27(16-47)60-40)38(35(54)32(51)28(17-48)62-45)61-39-36(55)33(52)30(49)26(15-46)59-39/h5,19-20,22-40,46-57H,6-18H2,1-4H3/t19-,20-,22?,23?,24?,25?,26-,27-,28-,29+,30-,31-,32+,33+,34+,35+,36-,37-,38-,39+,40+,41+,42+,43?,44?,45+/m1/s1

InChIKey:
HXYJUHLEFBPRHW-ZKXDQRRYSA-N

DeepSMILES:
OC[C@H]O[C@]O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))CCC[C@]C=CCCC6CC[C@]C6C[C@H]C5O)[C@H]C)CO5)CC[C@H]CO6))C))))))))))C))))))))C6))C)))))[C@@H][C@H][C@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CC(C3(OC4CCCCO4)OCCCC3OC3CCCCO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1

Scaffold Graph/Node level:
C1CCC(OC2CCCOC2(OC2CCCCO2)C2CCC3C(CCC4C3CCC3C5CC6(CCCCO6)OC5CC34)C2)OC1

Scaffold Graph level:
C1CCC(CC2CCCCC2(CC2CCCCC2)C2CCC3C(CCC4C3CCC3C5CC6(CCCCC6)CC5CC34)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: 2.211

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Chemical structure download