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CAS 96638-79-8 Decuroside I molecular structure lightbox
CAS RN: 96638-79-8

Decuroside I

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Batchno.20260215 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS96638-79-8
  • Purity/Analytical Methods: >99.0%
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96638-79-8 / (2R)-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-7-one

Standard CAS: 96638-79-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
96638-79-8
Multi CAS
Yes
Molecular Formula
C26H34O14
Molecular Weight
570.500000
Exact Mass
570.194856
InChI
InChI=1S/C26H34O14/c1-26(2,16-6-11-5-10-3-4-17(28)37-12(10)7-13(11)36-16)40-25-23(34)21(32)19(30)15(39-25)9-35-24-22(33)20(31)18(29)14(8-27)38-24/h3-5,7,14-16,18-25,27,29-34H,6,8-9H2,1-2H3/t14-,15-,16-,18-,19-,20+,21+,22-,23-,24-,25+/m1/s1
InChIKey
AUYDWCKBYROHJQ-SPOVLLSXSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
10
Fraction Csp3
0.65
Rotatable bonds
7
H-bond acceptors
14
H-bond donors
7
Molar refractivity
132.17
TPSA
217.97

LogP / Solubility

WLOGP
-2.48
MLOGP
-2.14
XLogP3
-1.8
Consensus LogP
-2.14
Log S (ESOL)
-1.54
Class (ESOL)
Soluble
Log S (Ali)
-2.44
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.15
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)
-7.96

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

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