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CAS 115713-06-9 6′-O-β-D-Glucosylgentiopicroside molecular structure lightbox
CAS RN: 115713-06-9

6′-O-β-D-Glucosylgentiopicroside

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  • Product code: starshine_CAS115713-06-9
  • Purity/Analytical Methods: >99.0%
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115713-06-9 / (3S,4R)-4-ethenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one

6'-O-beta-D-Glucosylgentiopicroside | DTXSID001302205 | (3S,4R)-4-ethenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one

Standard CAS: 115713-06-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
115713-06-9
Multi CAS
Yes
Molecular Formula
C22H30O14
Molecular Weight
518.500000
Exact Mass
518.163556
SMILES
C=C[C@H]1[C@@H](OC=C2C1=CCOC2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
InChI
InChI=1S/C22H30O14/c1-2-8-9-3-4-31-19(30)10(9)6-32-20(8)36-22-18(29)16(27)14(25)12(35-22)7-33-21-17(28)15(26)13(24)11(5-23)34-21/h2-3,6,8,11-18,20-29H,1,4-5,7H2/t8-,11-,12-,13-,14-,15+,16+,17-,18-,20+,21-,22+/m1/s1
InChIKey
BERNCPGDRADLCG-KEXDUYRESA-N
Synonyms
6'-O-beta-D-Glucosylgentiopicroside DTXSID001302205 (3S,4R)-4-ethenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one (3S,4R)-4-ethenyl-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)oxan-2-yl)oxy-4,6-dihydro-3H-pyrano(3,4-c)pyran-8-one RefChem:103667

Computed Properties

Structural Parameters

Heavy atom count
36
Fraction Csp3
0.68
Rotatable bonds
7
H-bond acceptors
14
H-bond donors
7
Molar refractivity
113.17
TPSA
214.06

LogP / Solubility

WLOGP
-3.85
MLOGP
-3.35
XLogP3
-3.4
Consensus LogP
-3.53
Log S (ESOL)
-0.17
Class (ESOL)
Very soluble
Log S (Ali)
-1.03
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.68
Class (SILICOS-IT)
Very 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)
-8.61

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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