[email protected]
CAS 140147-77-9 3-[(6-Deoxy-3-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyl)oxy]-7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one molecular structure lightbox
CAS RN: 140147-77-9

3-[(6-Deoxy-3-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyl)oxy]-7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one

Product Availability

Choose a grade to view its available package options.

4 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250523 10mg Out of stock Inquiry
Batchno.20250404 1mg Out of stock Inquiry
Batchno.20251125 25mg Out of stock Inquiry
Batchno.20250108 5mg Out of stock Inquiry
  • Product code: starshine_CAS140147-77-9
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

140147-77-9 / 3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

Standard CAS: 140147-77-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
140147-77-9
Multi CAS
No
Molecular Formula
C39H50O20
Molecular Weight
838.800000
Exact Mass
838.289544
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O
InChI
InChI=1S/C39H50O20/c1-14(2)5-10-18-20(54-37-30(49)28(47)25(44)21(12-40)55-37)11-19(42)23-27(46)36(33(57-34(18)23)16-6-8-17(52-4)9-7-16)59-39-32(51)35(24(43)15(3)53-39)58-38-31(50)29(48)26(45)22(13-41)56-38/h5-9,11,15,21-22,24-26,28-32,35,37-45,47-51H,10,12-13H2,1-4H3/t15-,21+,22+,24-,25+,26+,28-,29-,30+,31+,32+,35+,37+,38-,39-/m0/s1
InChIKey
NLVBYGTTYRFJKH-YFNAFYFCSA-N

Computed Properties

Structural Parameters

Heavy atom count
59
Aromatic heavy atom count
16
Fraction Csp3
0.56
Rotatable bonds
12
H-bond acceptors
20
H-bond donors
11
Molar refractivity
199.28
TPSA
317.35

LogP / Solubility

WLOGP
-2.11
MLOGP
-1.78
XLogP3
0.1
Consensus LogP
-1.26
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.92
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.8
Class (SILICOS-IT)
Slightly 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)
-9.33

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

Customers Also Viewed

Get In Touch

Contact Us