Summary

IMPPAT Phytochemical identifier: IMPHY000732

Phytochemical name: Sibiricoside B

Synonymous chemical names:
sibiricoside b

External chemical identifiers:
CID:46173929, ChEBI:81169

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Chemical structure information

SMILES:
OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4(O)CC4C3C(C)C3(O4)OCC(CC3O)C)C)C2)C)C(C(C1OC1OC(CO)C(C(C1OC1OC(CO)C(C(C1O)O)O)OC1OCC(C(C1O)O)O)O)O)O

InChI:
InChI=1S/C50H80O24/c1-19-11-30(55)50(66-17-19)20(2)31-26(74-50)13-49(64)24-6-5-21-12-22(7-9-47(21,3)23(24)8-10-48(31,49)4)67-44-39(63)36(60)40(29(16-53)70-44)71-46-42(73-45-38(62)35(59)33(57)27(14-51)68-45)41(34(58)28(15-52)69-46)72-43-37(61)32(56)25(54)18-65-43/h5,19-20,22-46,51-64H,6-18H2,1-4H3

InChIKey:
QURPLLAPNURGHG-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCCCCC=CCCC6CCCC6O)CCC5CC)CO5)OCCCC6O)))C))))))))))C))))))))C6))C))))))CCC6OCOCCO))CCC6OCOCCO))CCC6O))O))O)))))))OCOCCCC6O))O))O)))))))O)))))))O))O

Functional groups:
CC=C(C)C, CO, COC(C)(C)OC, COC(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CC(OC3CCC(OC4OCCC(OC5CCCCO5)C4OC4CCCCO4)CO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1

Scaffold Graph/Node level:
C1CCC(OC2CCOC(OC3CCC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)OC3)C2OC2CCCCO2)OC1

Scaffold Graph level:
C1CCC(CC2CCCC(CC3CCC(CC4CCC5C(CCC6C5CCC5C7CC8(CCCCC8)CC7CC56)C4)CC3)C2CC2CCCCC2)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: Cholestane steroids

NP-Likeness score: 2.233

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Chemical structure download