Summary

IMPPAT Phytochemical identifier: IMPHY003449

Phytochemical name: 2-[[(1R,5R,7S,10R,12R,15R,16R,17S,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacos-2-en-7-yl]oxy]oxane-3,4,5-triol

Synonymous chemical names:
cimiaceroside a

External chemical identifiers:
CID:398800, ChEMBL:CHEMBL286485

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Chemical structure information

SMILES:
OC1C(O)COC(C1O)O[C@H]1CC[C@]23[C@H](C1(C)C)CC=C1[C@@]3(C2)CC[C@]2([C@@]1(C)C[C@H]1[C@@H]2[C@H](C)[C@@H]2[C@@](O1)(O)[C@@H](C(O2)(C)C)O)C

InChI:
InChI=1S/C35H54O9/c1-17-23-19(43-35(40)26(17)44-30(4,5)28(35)39)14-32(7)21-9-8-20-29(2,3)22(42-27-25(38)24(37)18(36)15-41-27)10-11-33(20)16-34(21,33)13-12-31(23,32)6/h9,17-20,22-28,36-40H,8,10-16H2,1-7H3/t17-,18?,19-,20-,22-,23-,24?,25?,26+,27?,28+,31+,32-,33+,34-,35-/m0/s1

InChIKey:
SUWXCVINJBVOAI-GAIXJHAKSA-N

DeepSMILES:
OCCO)COCC6O))O[C@H]CC[C@@][C@H]C6C)C))CC=C[C@@]6C7)CC[C@][C@@]6C)C[C@H][C@@H]5[C@H]C)[C@@H][C@@]O6)O)[C@@H]CO5)C)C))O)))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CC4OC5CCOC5CC4C3CCC23CC32CCC(OC3CCCCO3)CC2C1

Scaffold Graph/Node level:
C1CCC(OC2CCC34CC35CCC3C6CC7OCCC7OC6CC3C5CCC4C2)OC1

Scaffold Graph level:
C1CCC(CC2CCC34CC35CCC3C6CC7CCCC7CC6CC3C5CCC4C2)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: Cycloartanols and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Cycloartane triterpenoids

NP-Likeness score: 3.455

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Chemical structure download