CAS RN: 100665-41-6
Ganoderenic acid B
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250701 | 5mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS100665-41-6
- Purity/Analytical Methods: >99.0%
100665-41-6 / 6-(3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxohept-5-enoic acid
Ganoderenic Acid B | CHEMBL2205010 | SCHEMBL29991046
Basic Information
CAS
100665-41-6
Multi CAS
Yes
Molecular Formula
C30H42O7
Molecular Weight
514.600000
Exact Mass
514.293054
SMILES
CC(CC(=O)C=C(C)C1CC(=O)C2(C1(CC(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)C)C)C(=O)O
InChI
InChI=1S/C30H42O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h10,16,18-19,21-22,32,34H,8-9,11-14H2,1-7H3,(H,36,37)/b15-10+/t16?,18-,19+,21+,22+,28+,29-,30+/m1/s1
InChIKey
QECQJYAIIIIKJB-QQPHKSTLSA-N
Synonyms
Ganoderenic Acid B
CHEMBL2205010
SCHEMBL29991046
(E)-6-[(3S,5R,7S,10S,13R,14R,17R)-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxohept-5-enoic acid
Computed Properties
Structural Parameters
Heavy atom count
37
Fraction Csp3
0.73
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
3
Molar refractivity
137.4
TPSA
128.97
LogP / Solubility
WLOGP
4.05
MLOGP
3.6
XLogP3
2.4
Consensus LogP
3.35
Log S (ESOL)
-5.25
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.71
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.97
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-2.98
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
8.5
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