CAS RN: 97534-10-6
3-O-caffeoyloleanolic acid
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS97534-10-6
- Purity/Analytical Methods: >99.0%
97534-10-6 / (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Basic Information
CAS
97534-10-6
Multi CAS
Yes
Molecular Formula
C39H54O6
Molecular Weight
618.800000
Exact Mass
618.392039
InChI
InChI=1S/C39H54O6/c1-34(2)18-20-39(33(43)44)21-19-37(6)25(26(39)23-34)10-12-30-36(5)16-15-31(35(3,4)29(36)14-17-38(30,37)7)45-32(42)13-9-24-8-11-27(40)28(41)22-24/h8-11,13,22,26,29-31,40-41H,12,14-21,23H2,1-7H3,(H,43,44)/b13-9+/t26-,29-,30+,31-,36-,37+,38+,39-/m0/s1
InChIKey
OJEUMHQEAMVIBI-SBXAJAQGSA-N
Computed Properties
Structural Parameters
Heavy atom count
45
Aromatic heavy atom count
6
Fraction Csp3
0.69
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
3
Molar refractivity
175.36
TPSA
104.06
LogP / Solubility
WLOGP
8.91
MLOGP
7.89
XLogP3
9.4
Consensus LogP
8.73
Log S (ESOL)
-9.12
Class (ESOL)
Insoluble
Log S (Ali)
-11.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.56
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)
-0.17
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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