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CAS 19467-03-9 Melittoside molecular structure lightbox
CAS RN: 19467-03-9

Melittoside

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  • Product code: starshine_CAS19467-03-9
  • Purity/Analytical Methods: >99.0%
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19467-03-9 / (2S,3R,4S,5S,6R)-2-[[(1S,4aS,5R,7aR)-5-hydroxy-7-(hydroxymethyl)-4a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Standard CAS: 19467-03-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
19467-03-9
Multi CAS
No
Molecular Formula
C21H32O15
Molecular Weight
524.500000
Exact Mass
524.174120
SMILES
C1=CO[C@H]([C@H]2[C@@]1([C@@H](C=C2CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C21H32O15/c22-4-7-3-10(25)21(36-20-17(31)15(29)13(27)9(6-24)34-20)1-2-32-18(11(7)21)35-19-16(30)14(28)12(26)8(5-23)33-19/h1-3,8-20,22-31H,4-6H2/t8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18+,19+,20+,21-/m1/s1
InChIKey
LZKBAGSBRBMVBE-GVKBFFPQSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Fraction Csp3
0.81
Rotatable bonds
7
H-bond acceptors
15
H-bond donors
10
Molar refractivity
111.11
TPSA
248.45

LogP / Solubility

WLOGP
-5.86
MLOGP
-5.12
XLogP3
-5.7
Consensus LogP
-5.56
Log S (ESOL)
1.06
Class (ESOL)
Highly soluble
Log S (Ali)
0.37
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.96
Class (SILICOS-IT)
Highly 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)
-10.08

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
10

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