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CAS 20931-37-7 Beta-mangostin molecular structure lightbox
CAS RN: 20931-37-7

Beta-mangostin

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10 package records9 with current stock3 grade groups
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Batchno.20260401 5mg / 10mg / 25mg Out of stock 5-7 business days Inquiry
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  • Product code: starshine_CAS20931-37-7
  • Purity/Analytical Methods: >99.0%
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20931-37-7 / 1,6-dihydroxy-3,7-dimethoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one

Standard CAS: 20931-37-7 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
20931-37-7
Multi CAS
No
Molecular Formula
C25H28O6
Molecular Weight
424.500000
Exact Mass
424.188589
SMILES
CC(=CCC1=C(C=C2C(=C1O)C(=O)C3=C(O2)C=C(C(=C3CC=C(C)C)OC)O)OC)C
InChI
InChI=1S/C25H28O6/c1-13(2)7-9-15-18(29-5)12-20-22(23(15)27)24(28)21-16(10-8-14(3)4)25(30-6)17(26)11-19(21)31-20/h7-8,11-12,26-27H,9-10H2,1-6H3
InChIKey
YRKKJHJIWCRNCW-UHFFFAOYSA-N

Physical Properties

Melting Point
175 - 176 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
14
Fraction Csp3
0.32
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
2
Molar refractivity
122.69
TPSA
89.13

LogP / Solubility

WLOGP
5.39
MLOGP
4.77
XLogP3
6.6
Consensus LogP
5.59
Log S (ESOL)
-5.81
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.93
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.61
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.48

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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