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CAS 39986-90-8 Laricitrin 3-O-glucoside molecular structure lightbox
CAS RN: 39986-90-8

Laricitrin 3-O-glucoside

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Batch No.PackageAvailabilityInquiry
Batchno.20260113 10mg Out of stock Inquiry
  • Product code: starshine_CAS39986-90-8
  • Purity/Analytical Methods: >99.0%
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39986-90-8 / 2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

Standard CAS: 39986-90-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
39986-90-8
Multi CAS
No
Molecular Formula
C22H22O13
Molecular Weight
494.400000
Exact Mass
494.106041
InChI
InChI=1S/C22H22O13/c1-32-12-3-7(2-10(26)15(12)27)20-21(17(29)14-9(25)4-8(24)5-11(14)33-20)35-22-19(31)18(30)16(28)13(6-23)34-22/h2-5,13,16,18-19,22-28,30-31H,6H2,1H3/t13-,16-,18+,19-,22+/m1/s1
InChIKey
ODXINVOINFDDDD-CLXWZIMCSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
16
Fraction Csp3
0.32
Rotatable bonds
5
H-bond acceptors
13
H-bond donors
8
Molar refractivity
115.53
TPSA
219.74

LogP / Solubility

WLOGP
-0.53
MLOGP
-0.43
XLogP3
0.3
Consensus LogP
-0.22
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.03
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)
-6.11

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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