CAS RN: 108648-07-3
Purpureaside C
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS108648-07-3
- Purity/Analytical Methods: >99.0%
108648-07-3 / [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Basic Information
CAS
108648-07-3
Multi CAS
Yes
Molecular Formula
C35H46O20
Molecular Weight
786.700000
Exact Mass
786.258244
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O
InChI
InChI=1S/C35H46O20/c1-14-24(42)26(44)29(47)35(51-14)55-32-30(48)34(49-9-8-16-3-6-18(38)20(40)11-16)53-22(13-50-33-28(46)27(45)25(43)21(12-36)52-33)31(32)54-23(41)7-4-15-2-5-17(37)19(39)10-15/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3/b7-4+/t14-,21+,22+,24-,25-,26+,27-,28+,29+,30+,31+,32+,33+,34+,35-/m0/s1
InChIKey
FSBUXLDOLNLABB-HSCIEKESSA-N
Computed Properties
Structural Parameters
Heavy atom count
55
Aromatic heavy atom count
12
Fraction Csp3
0.57
Rotatable bonds
13
H-bond acceptors
20
H-bond donors
12
Molar refractivity
179.73
TPSA
324.44
LogP / Solubility
WLOGP
-3.19
MLOGP
-2.74
XLogP3
-2.1
Consensus LogP
-2.68
Log S (ESOL)
-2.01
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.71
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
Class (SILICOS-IT)
Poorly 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)
-9.79
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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