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CAS 30382-18-4 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-(β-D-glucopyranosyloxy)-2,3-dihydro-, (2S)- molecular structure lightbox
CAS RN: 30382-18-4

4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-(β-D-glucopyranosyloxy)-2,3-dihydro-, (2S)-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250708 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS30382-18-4
  • Purity/Analytical Methods: >99.0%
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30382-18-4 / (2S)-2-(3,4-dihydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one

Standard CAS: 30382-18-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
30382-18-4
Multi CAS
Yes
Molecular Formula
C21H22O10
Molecular Weight
434.400000
Exact Mass
434.121297
InChI
InChI=1S/C21H22O10/c22-8-17-18(26)19(27)20(28)21(31-17)29-10-2-3-11-13(24)7-15(30-16(11)6-10)9-1-4-12(23)14(25)5-9/h1-6,15,17-23,25-28H,7-8H2/t15-,17+,18+,19-,20+,21+/m0/s1
InChIKey
AWENDZQUFCJISN-ZRWXNEIDSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
10
H-bond donors
6
Molar refractivity
102.93
TPSA
166.14

LogP / Solubility

WLOGP
-0.02
MLOGP
0.01
Consensus LogP
0.0000
Log S (ESOL)
-2.55
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.95
Class (SILICOS-IT)
Moderately 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)
-5.38

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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