[email protected]
CAS 1135141-76-2 Cucurbitacin A 2-O-β-D-glucopyranoside molecular structure lightbox
CAS RN: 1135141-76-2

Cucurbitacin A 2-O-β-D-glucopyranoside

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251205 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1135141-76-2
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1135141-76-2 / [(E,6R)-6-hydroxy-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-16-hydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-3,11-dioxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohept-3-en-2-yl] acetate

cucurbitacin A 2-O-beta-D-glucopyranoside | CHEMBL556527 | orb1680766

Standard CAS: 1135141-76-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1135141-76-2
Multi CAS
No
Molecular Formula
C38H56O14
Molecular Weight
736.800000
Exact Mass
736.367006
SMILES
CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO)C)C)O)O
InChI
InChI=1S/C38H56O14/c1-18(41)52-33(2,3)12-11-25(43)37(8,49)30-21(42)14-35(6)24-10-9-19-20(38(24,17-40)26(44)15-36(30,35)7)13-22(31(48)34(19,4)5)50-32-29(47)28(46)27(45)23(16-39)51-32/h9,11-12,20-24,27-30,32,39-40,42,45-47,49H,10,13-17H2,1-8H3/b12-11+/t20-,21-,22+,23-,24+,27-,28+,29-,30+,32-,35+,36-,37+,38+/m1/s1
InChIKey
BTKXYYIQKCDSPF-XNCXWTMSSA-N
Synonyms
cucurbitacin A 2-O-beta-D-glucopyranoside CHEMBL556527 orb1680766 AKOS040763066 Cucurbitacin A 2-O-??-D-glucopyranoside

Computed Properties

Structural Parameters

Heavy atom count
52
Fraction Csp3
0.79
Rotatable bonds
9
H-bond acceptors
14
H-bond donors
7
Molar refractivity
181.81
TPSA
237.58

LogP / Solubility

WLOGP
0.3
MLOGP
0.32
XLogP3
0.4
Consensus LogP
0.34
Log S (ESOL)
-4
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.82
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.78
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)
-7

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