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CAS 117479-87-5 sesamoside molecular structure lightbox
CAS RN: 117479-87-5

sesamoside

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  • Product code: starshine_CAS117479-87-5
  • Purity/Analytical Methods: >99.0%
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117479-87-5 / methyl (1S,2R,4S,5R,6R,10S)-5,6-dihydroxy-2-methyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate

Sesamoside | Q2S45L3ZVB | methyl (1S,2R,4S,5R,6R,10S)-5,6-dihydroxy-2-methyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate

Standard CAS: 117479-87-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
117479-87-5
Multi CAS
Yes
Molecular Formula
C17H24O12
Molecular Weight
420.400000
Exact Mass
420.126776
SMILES
C[C@@]12[C@H]3[C@@H](OC=C([C@]3([C@@H]([C@@H]1O2)O)O)C(=O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C17H24O12/c1-16-10-15(28-14-9(21)8(20)7(19)6(3-18)27-14)26-4-5(13(23)25-2)17(10,24)11(22)12(16)29-16/h4,6-12,14-15,18-22,24H,3H2,1-2H3/t6-,7-,8+,9-,10-,11-,12+,14+,15+,16-,17+/m1/s1
InChIKey
XZVXEPPPQBLGMQ-HISQCTEXSA-N
Synonyms
Sesamoside Q2S45L3ZVB methyl (1S,2R,4S,5R,6R,10S)-5,6-dihydroxy-2-methyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate methyl (1S,2R,4S,5R,6R,10S)-5,6-dihydroxy-2-methyl-10-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3,9-dioxatricyclo(4.4.0.02,4)dec-7-ene-7-carboxylate RefChem:182571

Computed Properties

Structural Parameters

Heavy atom count
29
Fraction Csp3
0.82
Rotatable bonds
4
H-bond acceptors
12
H-bond donors
6
Molar refractivity
87.55
TPSA
187.9

LogP / Solubility

WLOGP
-3.9
MLOGP
-3.41
XLogP3
-3.1
Consensus LogP
-3.47
Log S (ESOL)
0.28
Class (ESOL)
Highly soluble
Log S (Ali)
-0.19
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.37
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-8.06

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8.5

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