Summary

IMPPAT Phytochemical identifier: IMPHY008769

Phytochemical name: Pratioside B

Synonymous chemical names:
pratioside b

External chemical identifiers:
CID:44150207

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Chemical structure information

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

InChI:
InChI=1S/C51H84O25/c1-20(19-69-44-40(64)36(60)32(56)27(15-52)70-44)7-12-49(67)21(2)50(68)31(75-49)14-26-24-6-5-22-13-23(8-10-47(22,3)25(24)9-11-48(26,50)4)51(76-46-42(66)38(62)34(58)29(17-54)72-46)43(39(63)35(59)30(18-55)74-51)73-45-41(65)37(61)33(57)28(16-53)71-45/h5,20-21,23-46,52-68H,6-19H2,1-4H3/t20?,21-,23?,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?,51+/m1/s1

InChIKey:
OPJCZSJVAANWJS-OHHAGILHSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@]O[C@H]CO))[C@@H][C@@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))O))))CCC[C@]C=CCCC6CC[C@]C6C[C@H]C5O)[C@H]C)[C@@]O5)O)CCCCO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C))))))))))C))))))))C6))C)))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CC=C(C)C, CO, CO[C@@H](C)OC, C[C@@](C)(O)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)CCC2C2CCC3C4CC(CCCCOC5CCCCO5)OC4CC3C2C1

Scaffold Graph/Node level:
C(CCC1CC2C(CC3C2CCC2C4CCC(C5(OC6CCCCO6)OCCCC5OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1

Scaffold Graph level:
C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(C7(CC8CCCCC8)CCCCC7CC7CCCCC7)CC6CCC54)C3C2)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: Furostane steroids

NP-Likeness score: 1.789

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Chemical structure download