CAS RN: 133393-81-4
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251202 | 5mg | Out of stock | Inquiry |
- Product code: starshine_CAS133393-81-4
- Purity/Analytical Methods: >99.0%
133393-81-4 / [5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Basic Information
CAS
133393-81-4
Multi CAS
No
Molecular Formula
C37H48O20
Molecular Weight
812.800000
Exact Mass
812.273894
SMILES
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC(=C(C=C3)O)O)OC(=O)C)OC4C(C(C(C(O4)C)O)O)O)OC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O
InChI
InChI=1S/C37H48O20/c1-15-26(44)28(46)30(48)35(52-15)51-14-24-32(56-25(43)9-6-18-4-7-20(39)22(41)12-18)33(57-36-31(49)29(47)27(45)16(2)53-36)34(54-17(3)38)37(55-24)50-11-10-19-5-8-21(40)23(42)13-19/h4-9,12-13,15-16,24,26-37,39-42,44-49H,10-11,14H2,1-3H3/b9-6+
InChIKey
RIHCCESRYIALPG-RMKNXTFCSA-N
Computed Properties
Structural Parameters
Heavy atom count
57
Aromatic heavy atom count
12
Fraction Csp3
0.57
Rotatable bonds
13
H-bond acceptors
20
H-bond donors
10
Molar refractivity
187.86
TPSA
310.28
LogP / Solubility
WLOGP
-1.59
MLOGP
-1.33
XLogP3
-1
Consensus LogP
-1.31
Log S (ESOL)
-3.17
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.18
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)
-8.81
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
10
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