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CAS 202471-84-9 Glomeratose A molecular structure lightbox
CAS RN: 202471-84-9

Glomeratose A

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  • Product code: starshine_CAS202471-84-9
  • Purity/Analytical Methods: >99.0%
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202471-84-9 / [4-hydroxy-2,5-bis(hydroxymethyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate

Standard CAS: 202471-84-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
202471-84-9
Multi CAS
No
Molecular Formula
C24H34O15
Molecular Weight
562.500000
Exact Mass
562.189770
SMILES
COC1=CC(=CC(=C1OC)OC)C=CC(=O)OC2C(C(OC2(CO)OC3C(C(C(C(O3)CO)O)O)O)CO)O
InChI
InChI=1S/C24H34O15/c1-33-12-6-11(7-13(34-2)21(12)35-3)4-5-16(28)37-22-18(30)15(9-26)38-24(22,10-27)39-23-20(32)19(31)17(29)14(8-25)36-23/h4-7,14-15,17-20,22-23,25-27,29-32H,8-10H2,1-3H3/b5-4+/t14-,15-,17-,18-,19+,20-,22+,23-,24+/m1/s1
InChIKey
PQHNJDATPYXLIX-JKCNAQEDSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
11
H-bond acceptors
15
H-bond donors
7
Molar refractivity
127.65
TPSA
223.29

LogP / Solubility

WLOGP
-3.11
MLOGP
-2.69
XLogP3
-1.7
Consensus LogP
-2.5
Log S (ESOL)
-0.76
Class (ESOL)
Very soluble
Log S (Ali)
-1.93
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.06
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)
-8.36

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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