CAS RN: 2241135-31-7
(3,4-Dihydroxy-5-methoxybenzoyl)taraxerol
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260314 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS2241135-31-7
- Purity/Analytical Methods: >99.0%
2241135-31-7 / (4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl) 3,4-dihydroxy-5-methoxybenzoate
Basic Information
CAS
2241135-31-7
Multi CAS
No
Molecular Formula
C38H56O5
Molecular Weight
592.800000
Exact Mass
592.412775
SMILES
CC1(CCC2(CC=C3C4(CCC5C(C(CCC5(C4CCC3(C2C1)C)C)OC(=O)C6=CC(=C(C(=C6)OC)O)O)(C)C)C)C)C
InChI
InChI=1S/C38H56O5/c1-33(2)18-19-35(5)14-10-27-37(7)15-11-26-34(3,4)30(43-32(41)23-20-24(39)31(40)25(21-23)42-9)13-17-36(26,6)28(37)12-16-38(27,8)29(35)22-33/h10,20-21,26,28-30,39-40H,11-19,22H2,1-9H3
InChIKey
STVINYJTRNLBHC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
43
Aromatic heavy atom count
6
Fraction Csp3
0.76
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
170.24
TPSA
75.99
LogP / Solubility
WLOGP
9.45
MLOGP
8.37
XLogP3
10.8
Consensus LogP
9.54
Log S (ESOL)
-9.38
Class (ESOL)
Insoluble
Log S (Ali)
-11.25
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.72
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.38
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
9.5
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