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CAS 101705-37-7 Myzodendrone molecular structure lightbox
CAS RN: 101705-37-7

Myzodendrone

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  • Product code: starshine_CAS101705-37-7
  • Purity/Analytical Methods: >99.0%
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101705-37-7 / 4-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]butan-2-one

Myzodendrone | 2-Butanone, 4-(3-(beta-D-glucopyranosyloxy)-4-hydroxyphenyl)- | 4-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]butan-2-one

Standard CAS: 101705-37-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
101705-37-7
Multi CAS
Yes
Molecular Formula
C16H22O8
Molecular Weight
342.340000
Exact Mass
342.131468
SMILES
CC(=O)CCC1=CC(=C(C=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C16H22O8/c1-8(18)2-3-9-4-5-10(19)11(6-9)23-16-15(22)14(21)13(20)12(7-17)24-16/h4-6,12-17,19-22H,2-3,7H2,1H3/t12-,13-,14+,15-,16-/m1/s1
InChIKey
LMPCSMHAJDXHSV-IBEHDNSVSA-N
Synonyms
Myzodendrone 2-Butanone, 4-(3-(beta-D-glucopyranosyloxy)-4-hydroxyphenyl)- 4-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]butan-2-one 2-Butanone, 4-[3-(beta-D-glucopyranosyloxy)-4-hydroxyphenyl]- DTXSID60144131

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
5
Molar refractivity
81.5
TPSA
136.68

LogP / Solubility

WLOGP
-0.91
MLOGP
-0.78
XLogP3
-0.9
Consensus LogP
-0.86
Log S (ESOL)
-1.18
Class (ESOL)
Soluble
Log S (Ali)
-1.71
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.85
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.45

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
5

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