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CAS 18309-73-4 6-Methoxy-7-(6-O-β-D-xylopyranosyl-β-D-glucopyranosyloxy)-2H-1-benzopyran-2-one molecular structure lightbox
CAS RN: 18309-73-4

6-Methoxy-7-(6-O-β-D-xylopyranosyl-β-D-glucopyranosyloxy)-2H-1-benzopyran-2-one

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  • Product code: starshine_CAS18309-73-4
  • Purity/Analytical Methods: >99.0%
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18309-73-4 / 6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one

Standard CAS: 18309-73-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
18309-73-4
Multi CAS
No
Molecular Formula
C21H26O13
Molecular Weight
486.400000
Exact Mass
486.137341
SMILES
COC1=C(C=C2C(=C1)C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)O)O
InChI
InChI=1S/C21H26O13/c1-29-11-4-8-2-3-14(23)32-10(8)5-12(11)33-21-19(28)17(26)16(25)13(34-21)7-31-20-18(27)15(24)9(22)6-30-20/h2-5,9,13,15-22,24-28H,6-7H2,1H3/t9-,13-,15+,16-,17+,18-,19-,20+,21-/m1/s1
InChIKey
AHBJPGDMGKOLJC-OJHUANBKSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
10
Fraction Csp3
0.57
Rotatable bonds
6
H-bond acceptors
13
H-bond donors
6
Molar refractivity
110.06
TPSA
197.74

LogP / Solubility

WLOGP
-2.56
MLOGP
-2.22
XLogP3
-2.4
Consensus LogP
-2.39
Log S (ESOL)
-1.07
Class (ESOL)
Soluble
Log S (Ali)
-1.7
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.42
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)
-7.5

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5

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