CAS RN: 165338-28-3
Hemiphroside B
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260207 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS165338-28-3
- Purity/Analytical Methods: >99.0%
165338-28-3 / [4-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
Basic Information
CAS
165338-28-3
Multi CAS
No
Molecular Formula
C31H38O17
Molecular Weight
682.600000
Exact Mass
682.210900
SMILES
CC(=O)OCC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O
InChI
InChI=1S/C31H38O17/c1-14(33)44-13-22-24(39)25(40)26(41)31(46-22)48-29-27(42)30(43-9-8-16-3-6-18(35)20(37)11-16)45-21(12-32)28(29)47-23(38)7-4-15-2-5-17(34)19(36)10-15/h2-7,10-11,21-22,24-32,34-37,39-42H,8-9,12-13H2,1H3/b7-4+/t21-,22-,24-,25+,26-,27-,28-,29-,30-,31+/m1/s1
InChIKey
MMSLLYRTBSZHLL-NQPXJSJASA-N
Computed Properties
Structural Parameters
Heavy atom count
48
Aromatic heavy atom count
12
Fraction Csp3
0.48
Rotatable bonds
12
H-bond acceptors
17
H-bond donors
9
Molar refractivity
158.05
TPSA
271.59
LogP / Solubility
WLOGP
-1.47
MLOGP
-1.24
XLogP3
-1
Consensus LogP
-1.24
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.31
Class (SILICOS-IT)
Slightly soluble
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)
-7.93
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9.5
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