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CAS 144223-70-1 Dehydroadynerigenin glucosyldigitaloside molecular structure lightbox
CAS RN: 144223-70-1

Dehydroadynerigenin glucosyldigitaloside

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Batchno.20250228 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS144223-70-1
  • Purity/Analytical Methods: >99.0%
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144223-70-1 / 3-[(1S,3R,7R,10R,11S,14S)-14-[(2R,3R,4S,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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: 144223-70-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
144223-70-1
Multi CAS
No
Molecular Formula
C36H52O13
Molecular Weight
692.800000
Exact Mass
692.340792
SMILES
C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5(C(=CC[C@]56[C@]4(O6)CCC3C2)C7=CC(=O)OC7)C)C)O)OC)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
InChI
InChI=1S/C36H52O13/c1-17-29(48-31-27(41)26(40)25(39)22(15-37)47-31)30(43-4)28(42)32(45-17)46-20-6-9-33(2)19(14-20)5-11-35-23(33)8-10-34(3)21(7-12-36(34,35)49-35)18-13-24(38)44-16-18/h7,13,17,19-20,22-23,25-32,37,39-42H,5-6,8-12,14-16H2,1-4H3/t17-,19?,20+,22-,23-,25-,26+,27-,28-,29+,30+,31+,32+,33+,34-,35+,36-/m1/s1
InChIKey
ULJZNLQMTRZTJF-WPBYJKQESA-N

Computed Properties

Structural Parameters

Heavy atom count
49
Fraction Csp3
0.86
Rotatable bonds
7
H-bond acceptors
13
H-bond donors
5
Molar refractivity
168.45
TPSA
186.13

LogP / Solubility

WLOGP
1.02
MLOGP
0.95
XLogP3
0.4
Consensus LogP
0.79
Log S (ESOL)
-4.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.97
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.85
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)
-6.23

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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