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CAS 107390-08-9 garcinone D molecular structure lightbox
CAS RN: 107390-08-9

garcinone D

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  • Product code: starshine_CAS107390-08-9
  • Purity/Analytical Methods: >99.0%
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107390-08-9 / 1,3,6-trihydroxy-8-(3-hydroxy-3-methylbutyl)-7-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one

GARCINONE D | 1,3,6-trihydroxy-8-(3-hydroxy-3-methylbutyl)-7-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one | 1,3,6-TRIHYDROXY-8-(3-HYDROXY-3-METHYLBUTYL)-7-METHOXY-2-(3-METHYLBUT-2-EN-1-YL)-9H-XANTHEN-9-ONE

Standard CAS: 107390-08-9 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
107390-08-9
Multi CAS
Yes
Molecular Formula
C24H28O7
Molecular Weight
428.500000
Exact Mass
428.183503
SMILES
CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C(=C(C(=C3)O)OC)CCC(C)(C)O)O)C
InChI
InChI=1S/C24H28O7/c1-12(2)6-7-13-15(25)10-18-20(21(13)27)22(28)19-14(8-9-24(3,4)29)23(30-5)16(26)11-17(19)31-18/h6,10-11,25-27,29H,7-9H2,1-5H3
InChIKey
TYALNCRUIKOKGP-UHFFFAOYSA-N
Synonyms
GARCINONE D 1,3,6-trihydroxy-8-(3-hydroxy-3-methylbutyl)-7-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one 1,3,6-TRIHYDROXY-8-(3-HYDROXY-3-METHYLBUTYL)-7-METHOXY-2-(3-METHYLBUT-2-EN-1-YL)-9H-XANTHEN-9-ONE DTXSID00420547 RefChem:142675

Physical Properties

Melting Point
202 - 204 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
14
Fraction Csp3
0.38
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
4
Molar refractivity
119.29
TPSA
120.36

LogP / Solubility

WLOGP
4.28
MLOGP
3.8
XLogP3
4.9
Consensus LogP
4.33
Log S (ESOL)
-5.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.72
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)
-2.29

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
2.5

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