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CAS 224824-74-2 Erigeside I molecular structure lightbox
CAS RN: 224824-74-2

Erigeside I

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  • Product code: starshine_CAS224824-74-2
  • Purity/Analytical Methods: >99.0%
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224824-74-2 / [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-oxopyran-3-yl)oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Standard CAS: 224824-74-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
224824-74-2
Multi CAS
No
Molecular Formula
C20H20O11
Molecular Weight
436.400000
Exact Mass
436.100561
SMILES
C1=CC(=C(C=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=COC=CC3=O)O)O)O)O)O
InChI
InChI=1S/C20H20O11/c21-11-3-1-10(7-13(11)23)2-4-16(24)29-9-15-17(25)18(26)19(27)20(31-15)30-14-8-28-6-5-12(14)22/h1-8,15,17-21,23,25-27H,9H2/b4-2+/t15-,17-,18+,19-,20-/m1/s1
InChIKey
CLFSHBHNICRSDA-ROGMSIAGSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
6
H-bond acceptors
11
H-bond donors
5
Molar refractivity
102.05
TPSA
176.12

LogP / Solubility

WLOGP
-0.51
MLOGP
-0.42
XLogP3
-0.4
Consensus LogP
-0.44
Log S (ESOL)
-2.12
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.8
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)
-5.74

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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