CAS RN: 100665-42-7
(20E)-3β,7β,15α-Trihydroxy-11,23-dioxo-5α-lanosta-8,20(22)-dien-26-oic acid
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS100665-42-7
- Purity/Analytical Methods: >99.0%
100665-42-7 / (Z)-2-methyl-4-oxo-6-[(3S,5R,7S,10S,13R,14R,15S,17R)-3,7,15-trihydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoic acid
RefChem:1093251 | Npc68122 | Ganoderenic acid c
Basic Information
CAS
100665-42-7
Multi CAS
Yes
Molecular Formula
C30H44O7
Molecular Weight
516.700000
Exact Mass
516.308704
SMILES
CC(CC(=O)/C=C(/C)\[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C)O)C(=O)O
InChI
InChI=1S/C30H44O7/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/h10,16,18-19,21-23,32,34-35H,8-9,11-14H2,1-7H3,(H,36,37)/b15-10-/t16?,18-,19+,21+,22+,23+,28+,29-,30+/m1/s1
InChIKey
DIEUZIPSDUGWLD-NNKYHUIWSA-N
Synonyms
RefChem:1093251
Npc68122
Ganoderenic acid c
(Z)-2-methyl-4-oxo-6-[(3S,5R,7S,10S,13R,14R,15S,17R)-3,7,15-trihydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoic acid
(20E)-3beta,7beta,15alpha-Trihydroxy-11,23-dioxo-5alpha-lanosta-8,20(22)-dien-26-oic acid
Computed Properties
Structural Parameters
Heavy atom count
37
Fraction Csp3
0.77
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
4
Molar refractivity
138.4
TPSA
132.13
LogP / Solubility
WLOGP
3.84
MLOGP
3.42
XLogP3
2.7
Consensus LogP
3.32
Log S (ESOL)
-5.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.57
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.81
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)
-3.14
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9
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