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CAS 139726-40-2 Sibiricose A1 molecular structure lightbox
CAS RN: 139726-40-2

Sibiricose A1

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  • Product code: starshine_CAS139726-40-2
  • Purity/Analytical Methods: >99.0%
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139726-40-2 / [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Standard CAS: 139726-40-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
139726-40-2
Multi CAS
No
Molecular Formula
C23H32O15
Molecular Weight
548.500000
Exact Mass
548.174120
SMILES
COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O
InChI
InChI=1S/C23H32O15/c1-33-11-5-10(6-12(34-2)16(11)27)3-4-15(26)35-8-14-17(28)19(30)20(31)22(36-14)38-23(9-25)21(32)18(29)13(7-24)37-23/h3-6,13-14,17-22,24-25,27-32H,7-9H2,1-2H3/b4-3+/t13-,14-,17-,18-,19+,20-,21+,22-,23+/m1/s1
InChIKey
DJBWDHVUJCXYBH-IBVGEFGBSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
6
Fraction Csp3
0.61
Rotatable bonds
10
H-bond acceptors
15
H-bond donors
8
Molar refractivity
122.76
TPSA
234.29

LogP / Solubility

WLOGP
-3.41
MLOGP
-2.96
XLogP3
-2
Consensus LogP
-2.79
Log S (ESOL)
-0.55
Class (ESOL)
Very soluble
Log S (Ali)
-1.6
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.6
Class (SILICOS-IT)
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)
-8.49

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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