CAS RN: 176519-75-8
8-Hydroxyodoroside A
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS176519-75-8
- Purity/Analytical Methods: >99.0%
176519-75-8 / 3-[(3S,5R,8S,9R,10S,13R,14R,17R)-8,14-dihydroxy-3-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Basic Information
CAS
176519-75-8
Multi CAS
No
Molecular Formula
C30H46O8
Molecular Weight
534.700000
Exact Mass
534.319268
SMILES
C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@]4([C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)OC)O
InChI
InChI=1S/C30H46O8/c1-17-26(32)22(35-4)15-25(37-17)38-20-6-9-27(2)19(14-20)5-11-29(33)23(27)8-10-28(3)21(7-12-30(28,29)34)18-13-24(31)36-16-18/h13,17,19-23,25-26,32-34H,5-12,14-16H2,1-4H3/t17-,19-,20+,21-,22-,23-,25+,26+,27+,28-,29+,30-/m1/s1
InChIKey
UZWLNBWIIKVXSW-QFUJVLJYSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Fraction Csp3
0.9
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
3
Molar refractivity
137.81
TPSA
114.68
LogP / Solubility
WLOGP
3.25
MLOGP
2.9
XLogP3
2.2
Consensus LogP
2.78
Log S (ESOL)
-4.94
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.29
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.32
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)
-3.67
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
10
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