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CAS 17429-69-5 ASTRAGALOSIDE molecular structure lightbox
CAS RN: 17429-69-5

ASTRAGALOSIDE

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  • Product code: starshine_CAS17429-69-5
  • Purity/Analytical Methods: >99.0%
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17429-69-5 / 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(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]oxychromen-4-one

Standard CAS: 17429-69-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17429-69-5
Multi CAS
No
Molecular Formula
C28H32O17
Molecular Weight
640.500000
Exact Mass
640.163950
SMILES
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O
InChI
InChI=1S/C28H32O17/c1-40-13-4-9(2-3-11(13)31)25-26(20(35)17-12(32)5-10(30)6-14(17)42-25)45-28-24(39)22(37)19(34)16(44-28)8-41-27-23(38)21(36)18(33)15(7-29)43-27/h2-6,15-16,18-19,21-24,27-34,36-39H,7-8H2,1H3/t15-,16-,18-,19-,21+,22+,23-,24-,27-,28+/m1/s1
InChIKey
GPZLFWVUSQREQH-QDYVESOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
45
Aromatic heavy atom count
16
Fraction Csp3
0.46
Rotatable bonds
8
H-bond acceptors
17
H-bond donors
10
Molar refractivity
146.5
TPSA
278.66

LogP / Solubility

WLOGP
-2.41
MLOGP
-2.07
XLogP3
-1.5
Consensus LogP
-1.99
Log S (ESOL)
-2.03
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.78
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)
-8.34

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

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