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CAS 52628-62-3 Dehydroadynerigenin digitaloside molecular structure lightbox
CAS RN: 52628-62-3

Dehydroadynerigenin digitaloside

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Batchno.20260204 5mg Out of stock Inquiry
  • Product code: starshine_CAS52628-62-3
  • Purity/Analytical Methods: >99.0%
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52628-62-3 / 3-[(1S,3R,7R,10R,11S,14S,16R)-14-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadec-5-en-6-yl]-2H-furan-5-one

Standard CAS: 52628-62-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
52628-62-3
Multi CAS
Yes
Molecular Formula
C30H42O8
Molecular Weight
530.600000
Exact Mass
530.287968
InChI
InChI=1S/C30H42O8/c1-16-23(32)25(34-4)24(33)26(36-16)37-19-6-9-27(2)18(14-19)5-11-29-21(27)8-10-28(3)20(7-12-30(28,29)38-29)17-13-22(31)35-15-17/h7,13,16,18-19,21,23-26,32-33H,5-6,8-12,14-15H2,1-4H3/t16-,18-,19+,21-,23+,24-,25+,26+,27+,28-,29+,30-/m1/s1
InChIKey
VCVUOYGJEFVXDV-YBQUAYIVSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Fraction Csp3
0.83
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
2
Molar refractivity
135.82
TPSA
106.98

LogP / Solubility

WLOGP
3.19
MLOGP
2.85
XLogP3
2
Consensus LogP
2.68
Log S (ESOL)
-4.88
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.22
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.24
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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