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CAS 62218-23-9 3-O-Methylducheside A molecular structure lightbox
CAS RN: 62218-23-9

3-O-Methylducheside A

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  • Product code: starshine_CAS62218-23-9
  • Purity/Analytical Methods: >99.0%
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62218-23-9 / 6-hydroxy-7,14-dimethoxy-13-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione

Standard CAS: 62218-23-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
62218-23-9
Multi CAS
Yes
Molecular Formula
C21H18O12
Molecular Weight
462.400000
Exact Mass
462.079826
InChI
InChI=1S/C21H18O12/c1-28-15-8(22)3-6-11-12-7(20(27)32-17(11)15)4-10(16(29-2)18(12)33-19(6)26)31-21-14(25)13(24)9(23)5-30-21/h3-4,9,13-14,21-25H,5H2,1-2H3/t9-,13+,14-,21+/m1/s1
InChIKey
UDWUZPSSUIWBKB-LAPUEANGSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
16
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
12
H-bond donors
4
Molar refractivity
110.38
TPSA
178.26

LogP / Solubility

WLOGP
0.03
MLOGP
0.06
Consensus LogP
0.03
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.37
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.17
Class (SILICOS-IT)
Poorly 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)
-5.52

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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