CAS RN: 38971-41-4
ophiopogonin B
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260312 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS38971-41-4
- Purity/Analytical Methods: >99.0%
38971-41-4 / (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[(1S,4S,5'R,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Basic Information
CAS
38971-41-4
Multi CAS
Yes
Molecular Formula
C39H62O12
Molecular Weight
722.900000
Exact Mass
722.424127
InChI
InChI=1S/C39H62O12/c1-17-9-12-39(46-16-17)18(2)28-26(51-39)15-25-23-8-7-21-13-22(40)14-27(38(21,6)24(23)10-11-37(25,28)5)49-36-34(32(44)30(42)20(4)48-36)50-35-33(45)31(43)29(41)19(3)47-35/h7,17-20,22-36,40-45H,8-16H2,1-6H3/t17-,18+,19+,20-,22-,23-,24+,25+,26+,27-,28+,29+,30+,31-,32+,33-,34-,35+,36+,37+,38+,39-/m1/s1
InChIKey
OWGURJWJHWYCIQ-AKYREZHBSA-N
Computed Properties
Structural Parameters
Heavy atom count
51
Fraction Csp3
0.95
Rotatable bonds
4
H-bond acceptors
12
H-bond donors
6
Molar refractivity
181.53
TPSA
176.76
LogP / Solubility
WLOGP
2.39
MLOGP
2.16
XLogP3
2.5
Consensus LogP
2.35
Log S (ESOL)
-5.56
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.21
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.82
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
No
Log Kp (skin permeation)
-5.43
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
