[email protected]
CAS 131623-13-7 bergaptol-O-glucopyranoside molecular structure lightbox
CAS RN: 131623-13-7

bergaptol-O-glucopyranoside

Product Availability

Choose a grade to view its available package options.

3 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250613 10mg Out of stock Inquiry
Batchno.20251128 1mg Out of stock Inquiry
Batchno.20260513 5mg Out of stock Inquiry
  • Product code: starshine_CAS131623-13-7
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

131623-13-7 / 4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyfuro[3,2-g]chromen-7-one

Standard CAS: 131623-13-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
131623-13-7
Multi CAS
No
Molecular Formula
C17H16O9
Molecular Weight
364.300000
Exact Mass
364.079432
SMILES
C1=CC(=O)OC2=CC3=C(C=CO3)C(=C21)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C17H16O9/c18-6-11-13(20)14(21)15(22)17(25-11)26-16-7-1-2-12(19)24-10(7)5-9-8(16)3-4-23-9/h1-5,11,13-15,17-18,20-22H,6H2/t11-,13-,14+,15-,17+/m1/s1
InChIKey
CVAHFYWRHVOEBA-AQFIFQLPSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
13
Fraction Csp3
0.35
Rotatable bonds
3
H-bond acceptors
9
H-bond donors
4
Molar refractivity
86.65
TPSA
142.73

LogP / Solubility

WLOGP
-0.28
MLOGP
-0.23
XLogP3
0.2
Consensus LogP
-0.1
Log S (ESOL)
-2.09
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.34
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.15
Class (SILICOS-IT)
Moderately 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)
-5.14

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

Customers Also Viewed

Get In Touch

Contact Us