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CAS 39432-56-9 Eleutheroside E molecular structure lightbox
CAS RN: 39432-56-9

Eleutheroside E

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  • Product code: LINE887798
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39432-56-9 / (2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6R,6aS)-6-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Standard CAS: 39432-56-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
39432-56-9
Multi CAS
Yes
Molecular Formula
C34H46O18
Molecular Weight
742.700000
Exact Mass
742.268415
InChI
InChI=1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3/t15-,16+,21-,22-,23-,24-,25+,26+,27-,28-,29+,30-,33+,34+/m1/s1
InChIKey
FFDULTAFAQRACT-JSGUJALWSA-N

Computed Properties

Structural Parameters

Heavy atom count
52
Aromatic heavy atom count
12
Fraction Csp3
0.65
Rotatable bonds
12
H-bond acceptors
18
H-bond donors
8
Molar refractivity
172.25
TPSA
254.14

LogP / Solubility

WLOGP
-1.85
MLOGP
-1.56
XLogP3
-1.4
Consensus LogP
-1.6
Log S (ESOL)
-2.66
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.4
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)
-8.56

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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