CAS RN: 173294-74-1
Garciniaxanthone E
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260327 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS173294-74-1
- Purity/Analytical Methods: >99.0%
173294-74-1 / 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4,6,8-tetrahydroxy-1-(3-methylbut-2-enyl)xanthen-9-one
Basic Information
CAS
173294-74-1
Multi CAS
No
Molecular Formula
C28H32O6
Molecular Weight
464.500000
Exact Mass
464.219889
SMILES
CC(=CCC/C(=C/CC1=C(C2=C(C(=C1O)O)OC3=CC(=CC(=C3C2=O)O)O)CC=C(C)C)/C)C
InChI
InChI=1S/C28H32O6/c1-15(2)7-6-8-17(5)10-12-20-19(11-9-16(3)4)23-26(32)24-21(30)13-18(29)14-22(24)34-28(23)27(33)25(20)31/h7,9-10,13-14,29-31,33H,6,8,11-12H2,1-5H3/b17-10+
InChIKey
BRKFTRQHPIQVNO-LICLKQGHSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
14
Fraction Csp3
0.32
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
4
Molar refractivity
135.91
TPSA
111.13
LogP / Solubility
WLOGP
6.51
MLOGP
5.76
XLogP3
7.8
Consensus LogP
6.69
Log S (ESOL)
-6.67
Class (ESOL)
Insoluble
Log S (Ali)
-8.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.93
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)
-0.93
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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