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CAS 503456-08-4 Iso-sagittatoside A molecular structure lightbox
CAS RN: 503456-08-4

Iso-sagittatoside A

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4 package records0 with current stock2 grade groups
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Batchno.20250911 5mg Out of stock 30 business days Inquiry
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  • Product code: starshine_CAS503456-08-4
  • Purity/Analytical Methods: >99.0%
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503456-08-4 / 3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one

Standard CAS: 503456-08-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
503456-08-4
Multi CAS
Yes
Molecular Formula
C33H40O15
Molecular Weight
676.700000
Exact Mass
676.236721
InChI
InChI=1S/C33H40O15/c1-13(2)5-10-17-18(35)11-19(36)21-24(39)31(28(46-29(17)21)15-6-8-16(43-4)9-7-15)48-33-27(42)30(22(37)14(3)44-33)47-32-26(41)25(40)23(38)20(12-34)45-32/h5-9,11,14,20,22-23,25-27,30,32-38,40-42H,10,12H2,1-4H3/t14-,20+,22-,23+,25-,26+,27+,30+,32-,33-/m0/s1
InChIKey
BFONPGKUUVPTLZ-NAYGPKAFSA-N

Computed Properties

Structural Parameters

Heavy atom count
48
Aromatic heavy atom count
16
Fraction Csp3
0.48
Rotatable bonds
9
H-bond acceptors
15
H-bond donors
8
Molar refractivity
166.55
TPSA
238.2

LogP / Solubility

WLOGP
0.42
MLOGP
0.43
XLogP3
1.9
Consensus LogP
0.92
Log S (ESOL)
-3.95
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.41
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.49
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)
-6.55

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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