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CAS 26063-95-6 1-Isomangostin hydrate molecular structure lightbox
CAS RN: 26063-95-6

1-Isomangostin hydrate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260119 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS26063-95-6
  • Purity/Analytical Methods: >99.0%
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26063-95-6 / 5,9-dihydroxy-11-(3-hydroxy-3-methylbutyl)-10-methoxy-2,2-dimethyl-3,4-dihydropyrano[2,3-a]xanthen-12-one

Standard CAS: 26063-95-6 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
26063-95-6
Multi CAS
No
Molecular Formula
C24H28O7
Molecular Weight
428.500000
Exact Mass
428.183503
SMILES
CC1(CCC2=C(O1)C3=C(C=C2O)OC4=C(C3=O)C(=C(C(=C4)O)OC)CCC(C)(C)O)C
InChI
InChI=1S/C24H28O7/c1-23(2,28)8-6-13-18-16(11-15(26)21(13)29-5)30-17-10-14(25)12-7-9-24(3,4)31-22(12)19(17)20(18)27/h10-11,25-26,28H,6-9H2,1-5H3
InChIKey
QEERGWNVXZILOR-UHFFFAOYSA-N

Physical Properties

Melting Point
261 - 263 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
14
Fraction Csp3
0.46
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
3
Molar refractivity
117.52
TPSA
109.36

LogP / Solubility

WLOGP
4.17
MLOGP
3.7
XLogP3
3.8
Consensus LogP
3.89
Log S (ESOL)
-5.2
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.39
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.37

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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