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CAS 19275-44-6 1-Isomangostin molecular structure lightbox
CAS RN: 19275-44-6

1-Isomangostin

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250910 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS19275-44-6
  • Purity/Analytical Methods: >99.0%
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19275-44-6 / 5,9-dihydroxy-10-methoxy-2,2-dimethyl-11-(3-methylbut-2-enyl)-3,4-dihydropyrano[2,3-a]xanthen-12-one

Standard CAS: 19275-44-6 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
19275-44-6
Multi CAS
No
Molecular Formula
C24H26O6
Molecular Weight
410.500000
Exact Mass
410.172939
SMILES
CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(O2)C=C(C4=C3OC(CC4)(C)C)O)O)OC)C
InChI
InChI=1S/C24H26O6/c1-12(2)6-7-14-19-17(11-16(26)22(14)28-5)29-18-10-15(25)13-8-9-24(3,4)30-23(13)20(18)21(19)27/h6,10-11,25-26H,7-9H2,1-5H3
InChIKey
JUHXHWKPHWGZKL-UHFFFAOYSA-N

Physical Properties

Melting Point
245 - 249 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
14
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
2
Molar refractivity
116.03
TPSA
89.13

LogP / Solubility

WLOGP
4.98
MLOGP
4.41
XLogP3
5.1
Consensus LogP
4.83
Log S (ESOL)
-5.67
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.52
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.82
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)
-1.69

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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