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CAS 20633-72-1 Monomelittoside molecular structure lightbox
CAS RN: 20633-72-1

Monomelittoside

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2 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250208 5mg Out of stock Inquiry
Batchno.20250112 5mg / 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS20633-72-1
  • Purity/Analytical Methods: >99.0%
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20633-72-1 / (2S,3R,4S,5S,6R)-2-[[(1S,4aS,5R,7aR)-4a,5-dihydroxy-7-(hydroxymethyl)-5,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Standard CAS: 20633-72-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20633-72-1
Multi CAS
No
Molecular Formula
C15H22O10
Molecular Weight
362.330000
Exact Mass
362.121297
SMILES
C1=CO[C@H]([C@H]2[C@@]1([C@@H](C=C2CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C15H22O10/c16-4-6-3-8(18)15(22)1-2-23-13(9(6)15)25-14-12(21)11(20)10(19)7(5-17)24-14/h1-3,7-14,16-22H,4-5H2/t7-,8-,9+,10-,11+,12-,13+,14+,15-/m1/s1
InChIKey
WVHRUHMGDQLMBZ-KRWIWSHESA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Fraction Csp3
0.73
Rotatable bonds
4
H-bond acceptors
10
H-bond donors
7
Molar refractivity
78.48
TPSA
169.3

LogP / Solubility

WLOGP
-3.69
MLOGP
-3.22
XLogP3
-4.1
Consensus LogP
-3.67
Log S (ESOL)
0.5
Class (ESOL)
Highly soluble
Log S (Ali)
0.13
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.56
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.55

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7

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