CAS RN: 146501-37-3
Complanatoside A
Product Availability
Choose a grade to view its available package options.
3 package records0 with current stock2 grade groups
- Product code: starshine_CAS146501-37-3
- Purity/Analytical Methods: >99.0%
146501-37-3 / 2-[3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Basic Information
CAS
146501-37-3
Multi CAS
No
Molecular Formula
C27H30O18
Molecular Weight
642.500000
Exact Mass
642.143214
SMILES
C1=C(C=C(C(=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
InChI
InChI=1S/C27H30O18/c28-5-13-16(34)19(37)21(39)26(42-13)44-24-10(32)1-7(2-11(24)33)23-25(18(36)15-9(31)3-8(30)4-12(15)41-23)45-27-22(40)20(38)17(35)14(6-29)43-27/h1-4,13-14,16-17,19-22,26-35,37-40H,5-6H2/t13-,14-,16-,17-,19+,20+,21-,22-,26+,27+/m1/s1
InChIKey
LLVOJEYSNCNXJN-XUAXIHHBSA-N
Computed Properties
Structural Parameters
Heavy atom count
45
Aromatic heavy atom count
16
Fraction Csp3
0.44
Rotatable bonds
7
H-bond acceptors
18
H-bond donors
12
Molar refractivity
143.37
TPSA
309.89
LogP / Solubility
WLOGP
-3.36
MLOGP
-2.9
XLogP3
-1.8
Consensus LogP
-2.69
Log S (ESOL)
-1.51
Class (ESOL)
Soluble
Log S (Ali)
-2.4
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.89
Class (SILICOS-IT)
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)
-9.03
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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