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CAS 112649-21-5 Garcinone E molecular structure lightbox
CAS RN: 112649-21-5

Garcinone E

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Batchno.20250916 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS112649-21-5
  • Purity/Analytical Methods: >99.0%
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112649-21-5 / 2,3,6,8-tetrahydroxy-1,4,7-tris(3-methylbut-2-enyl)xanthen-9-one

Garcinone E | 2,3,6,8-tetrahydroxy-1,4,7-tris(3-methylbut-2-enyl)xanthen-9-one | 83JJA5L4ZG

Standard CAS: 112649-21-5 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
112649-21-5
Multi CAS
Yes
Molecular Formula
C28H32O6
Molecular Weight
464.500000
Exact Mass
464.219889
SMILES
CC(=CCC1=C(C2=C(C=C1O)OC3=C(C(=C(C(=C3C2=O)CC=C(C)C)O)O)CC=C(C)C)O)C
InChI
InChI=1S/C28H32O6/c1-14(2)7-10-17-20(29)13-21-23(24(17)30)27(33)22-18(11-8-15(3)4)25(31)26(32)19(28(22)34-21)12-9-16(5)6/h7-9,13,29-32H,10-12H2,1-6H3
InChIKey
WVJYEKGQSBGNRP-UHFFFAOYSA-N
Synonyms
Garcinone E 2,3,6,8-tetrahydroxy-1,4,7-tris(3-methylbut-2-enyl)xanthen-9-one 83JJA5L4ZG 2,3,6,8-TETRAHYDROXY-1,4,7-TRIS(3-METHYLBUT-2-EN-1-YL)-9H-XANTHEN-9-ONE DTXSID001318292

Physical Properties

Melting Point
152.5 - 155.5 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
14
Fraction Csp3
0.32
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
4
Molar refractivity
136.05
TPSA
111.13

LogP / Solubility

WLOGP
6.29
MLOGP
5.57
XLogP3
7.9
Consensus LogP
6.59
Log S (ESOL)
-6.59
Class (ESOL)
Insoluble
Log S (Ali)
-7.91
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.62
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-1.08

Drug-likeness / Medicinal Chemistry

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

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