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CAS 412029-03-9 erythro-Guaiacylglycerol β-sinapyl ether 7-O-glucoside molecular structure lightbox
CAS RN: 412029-03-9

erythro-Guaiacylglycerol β-sinapyl ether 7-O-glucoside

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250530 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS412029-03-9
  • Purity/Analytical Methods: >99.0%
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412029-03-9 / (2R,3R,4S,5S,6R)-2-[(1S,2R)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Standard CAS: 412029-03-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
412029-03-9
Multi CAS
Yes
Molecular Formula
C27H36O13
Molecular Weight
568.600000
Exact Mass
568.215591
InChI
InChI=1S/C27H36O13/c1-35-17-11-15(6-7-16(17)31)25(40-27-24(34)23(33)22(32)20(12-29)39-27)21(13-30)38-26-18(36-2)9-14(5-4-8-28)10-19(26)37-3/h4-7,9-11,20-25,27-34H,8,12-13H2,1-3H3/b5-4+/t20-,21-,22-,23+,24-,25+,27+/m1/s1
InChIKey
BPUKWANBFFNAJE-QENSIKSPSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
12
Fraction Csp3
0.48
Rotatable bonds
13
H-bond acceptors
13
H-bond donors
7
Molar refractivity
139.42
TPSA
196.99

LogP / Solubility

WLOGP
-0.28
MLOGP
-0.2
XLogP3
-0.2
Consensus LogP
-0.23
Log S (ESOL)
-2.55
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.68
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)
-6.39

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
7.5

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