Summary

IMPPAT Phytochemical identifier: IMPHY007964

Phytochemical name: (2R,3R,4S,5S,6R)-2-[[(1R,2S,4aR,4bR,6aS,7R,8R,10aR,10bR,12aR)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-hyd

Synonymous chemical names:
hosenkoside c

External chemical identifiers:
CID:102004879, ZINC:ZINC000255260782, MolPort-039-339-185

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Chemical structure information

SMILES:
OC/C(=CCC[C@]1(CO)CC[C@@]2([C@@H]([C@H]1O)CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H]([C@@]2(C)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)C)/C

InChI:
InChI=1S/C48H82O20/c1-23(17-49)7-6-12-48(21-53)16-15-46(4)24(40(48)62)8-9-29-44(2)13-11-30(45(3,28(44)10-14-47(29,46)5)22-63-41-37(60)34(57)31(54)25(18-50)64-41)67-43-39(36(59)33(56)27(20-52)66-43)68-42-38(61)35(58)32(55)26(19-51)65-42/h7,24-43,49-62H,6,8-22H2,1-5H3/b23-7-/t24-,25-,26-,27-,28-,29-,30+,31-,32-,33-,34+,35+,36+,37-,38-,39-,40-,41-,42+,43+,44+,45+,46-,47-,48-/m1/s1

InChIKey:
QGMUCGXWCKWHRJ-PFRMLUNBSA-N

DeepSMILES:
OC/C=CCC[C@]CO))CC[C@@][C@@H][C@H]6O))CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H][C@@]6C)CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))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))))))))/C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OCC2C(OC3OCCCC3OC3CCCCO3)CCC3C2CCC2C4CCCCC4CCC23)OC1

Scaffold Graph/Node level:
C1CCC(OCC2C(OC3OCCCC3OC3CCCCO3)CCC3C2CCC2C4CCCCC4CCC23)OC1

Scaffold Graph level:
C1CCC(CCC2C(CC3CCCCC3CC3CCCCC3)CCC3C2CCC2C4CCCCC4CCC23)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: Dammarane and Protostane triterpenoids, Oleanane triterpenoids

NP-Likeness score: 2.095

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Chemical structure download