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CAS 78824-30-3 garcinol molecular structure lightbox
CAS RN: 78824-30-3

garcinol

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  • Product code: starshine_CAS78824-30-3
  • Purity/Analytical Methods: >99.0%
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78824-30-3 / 3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)bicyclo[3.3.1]nonane-2,4,9-trione

Standard CAS: 78824-30-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
78824-30-3
Multi CAS
Yes
Molecular Formula
C38H50O6
Molecular Weight
602.800000
Exact Mass
602.360739
InChI
InChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h11-12,14,16-17,19,27-28,39-41H,7,13,15,18,20-21H2,1-6,8-10H3
InChIKey
DTTONLKLWRTCAB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
10
H-bond acceptors
6
H-bond donors
3
Molar refractivity
176.16
TPSA
111.9

LogP / Solubility

WLOGP
8.76
MLOGP
7.76
XLogP3
10.3
Consensus LogP
8.94
Log S (ESOL)
-8.54
Class (ESOL)
Insoluble
Log S (Ali)
-10.83
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.05
Class (SILICOS-IT)
Insoluble

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
Yes
Log Kp (skin permeation)
-0.18

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8

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