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CAS 195735-16-1 2,6,16-Kauranetriol 2-O-beta-D-allopyraside molecular structure lightbox
CAS RN: 195735-16-1

2,6,16-Kauranetriol 2-O-beta-D-allopyraside

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250710 10mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS195735-16-1
  • Purity/Analytical Methods: >99.0%
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195735-16-1 / (2R,3R,4R,5S,6R)-2-[[(1R,3R,4R,7R,9S,10R,13R,14R)-3,14-dihydroxy-5,5,9,14-tetramethyl-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Standard CAS: 195735-16-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
195735-16-1
Multi CAS
No
Molecular Formula
C26H44O8
Molecular Weight
484.600000
Exact Mass
484.303618
SMILES
C[C@@]12C[C@@H](CC([C@H]1[C@@H](C[C@]34[C@H]2CC[C@H](C3)[C@](C4)(C)O)O)(C)C)O[C@H]5[C@@H]([C@@H]([C@@H]([C@H](O5)CO)O)O)O
InChI
InChI=1S/C26H44O8/c1-23(2)8-14(33-22-20(31)19(30)18(29)16(11-27)34-22)9-24(3)17-6-5-13-7-26(17,12-25(13,4)32)10-15(28)21(23)24/h13-22,27-32H,5-12H2,1-4H3/t13-,14-,15-,16-,17+,18-,19-,20-,21-,22-,24+,25-,26-/m1/s1
InChIKey
RGKNTHMUHXNDHJ-GMOWVNSKSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
8
H-bond donors
6
Molar refractivity
122.38
TPSA
139.84

LogP / Solubility

WLOGP
0.94
MLOGP
0.86
XLogP3
1.5
Consensus LogP
1.1
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.95
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)
-5.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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