Summary

IMPPAT Phytochemical identifier: IMPHY007962

Phytochemical name: Hosenkoside A

Synonymous chemical names:
hosenkoside a

External chemical identifiers:
CID:102004530, ZINC:ZINC000252489585, MolPort-039-052-397

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC[C@]2(C)[C@H](CC[C@]3([C@H]2CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@]2([C@@H]3O)CC[C@H](OC2)[C@H](CO)C)C)C)O[C@@H]2O[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)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C48H82O20/c1-22(16-49)24-8-13-48(21-62-24)15-14-46(4)23(40(48)61)6-7-29-44(2)11-10-30(45(3,28(44)9-12-47(29,46)5)20-63-41-37(59)34(56)31(53)25(17-50)64-41)67-43-39(36(58)33(55)27(19-52)66-43)68-42-38(60)35(57)32(54)26(18-51)65-42/h22-43,49-61H,6-21H2,1-5H3/t22-,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+/m0/s1

InChIKey:
JUKFJOYCFLIWIA-MDQYKXRHSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC[C@]C)[C@H]CC[C@][C@H]6CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@][C@@H]6O))CC[C@H]OC6))[C@H]CO))C)))))))))))))C)))))C))))O[C@@H]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))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OCC2C(OC3OCCCC3OC3CCCCO3)CCC3C2CCC2C4CCC5(CCCOC5)CC4CCC23)OC1

Scaffold Graph/Node level:
C1CCC(OCC2C(OC3OCCCC3OC3CCCCO3)CCC3C2CCC2C4CCC5(CCCOC5)CC4CCC23)OC1

Scaffold Graph level:
C1CCC(CCC2C(CC3CCCCC3CC3CCCCC3)CCC3C2CCC2C4CCC5(CCCCC5)CC4CCC23)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Oleanane triterpenoids

NP-Likeness score: 2.167

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Chemical structure download