CAS RN: 100665-43-8
Ganoderenic acid D
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS100665-43-8
- Purity/Analytical Methods: >99.0%
100665-43-8 / (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-enoic acid
Ganoderenic Acid D | WYD6MYH3HY | DTXSID201316109
Basic Information
CAS
100665-43-8
Multi CAS
Yes
Molecular Formula
C30H40O7
Molecular Weight
512.600000
Exact Mass
512.277404
SMILES
CC(CC(=O)/C=C(\C)/[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)C(=O)O
InChI
InChI=1S/C30H40O7/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/h10,16,18-19,21,32H,8-9,11-14H2,1-7H3,(H,36,37)/b15-10+/t16?,18-,19+,21+,28+,29-,30+/m1/s1
InChIKey
JGWQYLZHPPFHEH-OWDPHXCRSA-N
Synonyms
Ganoderenic Acid D
WYD6MYH3HY
DTXSID201316109
(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-enoic acid
(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-enoic acid
Computed Properties
Structural Parameters
Heavy atom count
37
Fraction Csp3
0.7
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
2
Molar refractivity
136.4
TPSA
125.81
LogP / Solubility
WLOGP
4.26
MLOGP
3.79
XLogP3
2
Consensus LogP
3.35
Log S (ESOL)
-5.37
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.84
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.13
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)
-2.82
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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