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CAS 61186-24-1 Grandifloroside molecular structure lightbox
CAS RN: 61186-24-1

Grandifloroside

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Batchno.20250412 5mg Out of stock Inquiry
  • Product code: starshine_CAS61186-24-1
  • Purity/Analytical Methods: >99.0%
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61186-24-1 / (2S,3R,4S)-4-[2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxyethyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid

Standard CAS: 61186-24-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
61186-24-1
Multi CAS
Yes
Molecular Formula
C25H30O13
Molecular Weight
538.500000
Exact Mass
538.168641
InChI
InChI=1S/C25H30O13/c1-2-13-14(7-8-35-19(29)6-4-12-3-5-16(27)17(28)9-12)15(23(33)34)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h2-6,9,11,13-14,18,20-22,24-28,30-32H,1,7-8,10H2,(H,33,34)/b6-4+/t13-,14+,18-,20-,21+,22-,24+,25+/m1/s1
InChIKey
ZPEFYJBGAZLAKK-IBKSRVHKSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
10
H-bond acceptors
12
H-bond donors
7
Molar refractivity
127
TPSA
212.67

LogP / Solubility

WLOGP
-0.4
MLOGP
-0.31
XLogP3
0.2
Consensus LogP
-0.17
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.03
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)
-6.29

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
8

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