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CAS 64461-95-6 [(1aS)-1a,1bα,2,5aα,6,6aβ-Hexahydro-6α-[(E)-3-(4-hydroxy-3-methoxyphenyl)propenoyloxy]-1aβ-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2α-yl]β-D-glucopyranoside molecular structure lightbox
CAS RN: 64461-95-6

[(1aS)-1a,1bα,2,5aα,6,6aβ-Hexahydro-6α-[(E)-3-(4-hydroxy-3-methoxyphenyl)propenoyloxy]-1aβ-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2α-yl]β-D-glucopyranoside

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  • Product code: starshine_CAS64461-95-6
  • Purity/Analytical Methods: >99.0%
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64461-95-6 / [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1S,2S,4S,5S,6R,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]oxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Standard CAS: 64461-95-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
64461-95-6
Multi CAS
Yes
Molecular Formula
C25H30O13
Molecular Weight
538.500000
Exact Mass
538.168641
InChI
InChI=1S/C25H30O13/c1-33-14-8-11(2-4-13(14)27)3-5-16(28)35-9-15-19(30)20(31)21(32)24(36-15)37-23-17-12(6-7-34-23)18(29)22-25(17,10-26)38-22/h2-8,12,15,17-24,26-27,29-32H,9-10H2,1H3/b5-3+/t12-,15-,17-,18+,19-,20+,21-,22+,23+,24+,25-/m1/s1
InChIKey
DPHFMUYFANVRJL-JCUBBWBISA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
8
H-bond acceptors
13
H-bond donors
6
Molar refractivity
124.11
TPSA
197.13

LogP / Solubility

WLOGP
-1.61
MLOGP
-1.38
XLogP3
-1.5
Consensus LogP
-1.5
Log S (ESOL)
-1.75
Class (ESOL)
Soluble
Log S (Ali)
-2.81
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.78
Class (SILICOS-IT)
Moderately 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)
-7.15

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
10

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