CAS RN: 2252345-81-4
Vaccarin E
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS2252345-81-4
- Purity/Analytical Methods: >99.0%
2252345-81-4 / [(2R,3S,4S,5R,6S)-6-[6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)propanoate
Basic Information
CAS
2252345-81-4
Multi CAS
No
Molecular Formula
C42H48O22
Molecular Weight
904.800000
Exact Mass
904.263723
SMILES
COC1=C(C=CC(=C1)CCC(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O)O)O)O
InChI
InChI=1S/C42H48O22/c1-57-23-10-16(2-8-19(23)45)3-9-28(48)58-15-27-33(51)35(53)38(56)42(63-27)62-25-12-24-29(20(46)11-22(60-24)17-4-6-18(44)7-5-17)34(52)30(25)39-40(36(54)32(50)26(13-43)61-39)64-41-37(55)31(49)21(47)14-59-41/h2,4-8,10-12,21,26-27,31-33,35-45,47,49-56H,3,9,13-15H2,1H3/t21-,26+,27+,31-,32+,33+,35-,36-,37+,38+,39-,40+,41-,42+/m0/s1
InChIKey
CIVMKCGGDCNCEA-XSTIHWQGSA-N
Computed Properties
Structural Parameters
Heavy atom count
64
Aromatic heavy atom count
22
Fraction Csp3
0.48
Rotatable bonds
13
H-bond acceptors
22
H-bond donors
12
Molar refractivity
211.84
TPSA
354.65
LogP / Solubility
WLOGP
-2.07
MLOGP
-1.74
XLogP3
-1.6
Consensus LogP
-1.8
Log S (ESOL)
-3.54
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.38
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)
-9.71
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10
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