CAS RN: 748136-03-0
Methyl ganoderenate D
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS748136-03-0
- Purity/Analytical Methods: >99.0%
748136-03-0 / methyl (E)-6-[(5R,7S,10S,13R,14R,17R)-7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxohept-5-enoate
Basic Information
CAS
748136-03-0
Multi CAS
Yes
Molecular Formula
C31H42O7
Molecular Weight
526.700000
Exact Mass
526.293054
InChI
InChI=1S/C31H42O7/c1-16(11-18(32)12-17(2)27(37)38-8)19-13-24(36)31(7)26-20(33)14-22-28(3,4)23(35)9-10-29(22,5)25(26)21(34)15-30(19,31)6/h11,17,19-20,22,33H,9-10,12-15H2,1-8H3/b16-11+/t17?,19-,20+,22+,29+,30-,31+/m0/s1
InChIKey
LPWWIRLWNQPIDU-KOIRHOSXSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Fraction Csp3
0.71
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
1
Molar refractivity
140.78
TPSA
114.81
LogP / Solubility
WLOGP
4.35
MLOGP
3.87
XLogP3
2.4
Consensus LogP
3.54
Log S (ESOL)
-5.51
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.29
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-2.85
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8
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