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CAS 205370-59-8 S-hexahydroxydiphenoyl-β-D-glucose molecular structure lightbox
CAS RN: 205370-59-8

S-hexahydroxydiphenoyl-β-D-glucose

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  • Product code: starshine_CAS205370-59-8
  • Purity/Analytical Methods: >99.0%
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205370-59-8 / [(10R,11R,12R,13S,15R)-3,4,5,12,21,22,23-heptahydroxy-13-[[(2S)-5-hydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl]oxy]-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate

Standard CAS: 205370-59-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
205370-59-8
Multi CAS
No
Molecular Formula
C42H32O21
Molecular Weight
872.700000
Exact Mass
872.143608
SMILES
C1[C@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@H]4[C@H](O3)COC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O4)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)C8=CC=CC=C8
InChI
InChI=1S/C42H32O21/c43-19-8-16(9-26-30(19)20(44)12-25(60-26)14-4-2-1-3-5-14)59-42-36(54)38(63-39(55)15-6-21(45)31(49)22(46)7-15)37-27(61-42)13-58-40(56)17-10-23(47)32(50)34(52)28(17)29-18(41(57)62-37)11-24(48)33(51)35(29)53/h1-11,25,27,36-38,42-43,45-54H,12-13H2
InChIKey
HJEXOQUMFMERIM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
63
Aromatic heavy atom count
30
Fraction Csp3
0.19
Rotatable bonds
5
H-bond acceptors
21
H-bond donors
11
Molar refractivity
204.15
TPSA
346.19

LogP / Solubility

WLOGP
3.2
MLOGP
2.9
XLogP3
3.6
Consensus LogP
3.23
Log S (ESOL)
-7.29
Class (ESOL)
Insoluble
Log S (Ali)
-9.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.59
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-5.77

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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