CAS RN: 30484-88-9
2-(4-Methoxy-3,5-dihydroxyphenyl)-3-(6-deoxy-α-L-mannopyranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS30484-88-9
- Purity/Analytical Methods: >99.0%
30484-88-9 / 2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
Basic Information
CAS
30484-88-9
Multi CAS
Yes
Molecular Formula
C22H22O12
Molecular Weight
478.400000
Exact Mass
478.111126
InChI
InChI=1S/C22H22O12/c1-7-15(27)17(29)18(30)22(32-7)34-21-16(28)14-10(24)5-9(23)6-13(14)33-19(21)8-3-11(25)20(31-2)12(26)4-8/h3-7,15,17-18,22-27,29-30H,1-2H3/t7-,15-,17+,18+,22-/m0/s1
InChIKey
NAQNISJXKDSYJD-DHWIRCOFSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
16
Fraction Csp3
0.32
Rotatable bonds
4
H-bond acceptors
12
H-bond donors
7
Molar refractivity
114.11
TPSA
199.51
LogP / Solubility
WLOGP
0.5
MLOGP
0.47
XLogP3
0.8
Consensus LogP
0.59
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.84
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.66
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)
-5.29
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5
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