CAS RN: 146019-25-2
3-O-Acetyl-11-hydroxy-beta-boswellic acid
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS146019-25-2
- Purity/Analytical Methods: >99.0%
146019-25-2 / (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14R,14aR,14bS)-3-acetyloxy-14-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid
Basic Information
CAS
146019-25-2
Multi CAS
No
Molecular Formula
C32H50O5
Molecular Weight
514.700000
Exact Mass
514.365825
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=C[C@H]([C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H]([C@]5(C)C(=O)O)OC(=O)C)C)C)O)[C@@H]2[C@H]1C)C)C
InChI
InChI=1S/C32H50O5/c1-18-9-12-28(4)15-16-30(6)21(25(28)19(18)2)17-22(34)26-29(5)13-11-24(37-20(3)33)32(8,27(35)36)23(29)10-14-31(26,30)7/h17-19,22-26,34H,9-16H2,1-8H3,(H,35,36)/t18-,19+,22-,23-,24-,25+,26-,28-,29+,30-,31-,32-/m1/s1
InChIKey
GKZSILIAFXNPRA-GHQZQFNUSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Fraction Csp3
0.88
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
143.55
TPSA
83.83
LogP / Solubility
WLOGP
6.63
MLOGP
5.87
XLogP3
7.2
Consensus LogP
6.57
Log S (ESOL)
-7.08
Class (ESOL)
Insoluble
Log S (Ali)
-8.57
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.75
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.15
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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