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CAS 824401-07-2 AneMoside E-3 molecular structure lightbox
CAS RN: 824401-07-2

AneMoside E-3

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  • Product code: starshine_CAS824401-07-2
  • Purity/Analytical Methods: >99.0%
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824401-07-2 / [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Standard CAS: 824401-07-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
824401-07-2
Multi CAS
Yes
Molecular Formula
C71H116O35
Molecular Weight
1529.700000
Exact Mass
1528.729715
InChI
InChI=1S/C71H116O35/c1-26-38(76)43(81)48(86)59(95-26)102-54-32(22-73)98-58(51(89)46(54)84)94-25-34-42(80)45(83)50(88)62(100-34)106-65(92)71-18-16-66(3,4)20-29(71)28-10-11-36-68(7)14-13-37(67(5,6)35(68)12-15-70(36,9)69(28,8)17-19-71)101-64-57(40(78)30(75)24-93-64)105-63-53(91)56(39(77)27(2)96-63)104-61-52(90)47(85)55(33(23-74)99-61)103-60-49(87)44(82)41(79)31(21-72)97-60/h10,26-27,29-64,72-91H,11-25H2,1-9H3/t26-,27-,29-,30-,31+,32+,33+,34+,35-,36+,37-,38-,39-,40-,41+,42+,43+,44-,45-,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59-,60-,61-,62-,63-,64-,68-,69+,70+,71-/m0/s1
InChIKey
XZFIPOYZFWNNHZ-UBRSMZKVSA-N

Computed Properties

Structural Parameters

Heavy atom count
106
Fraction Csp3
0.96
Rotatable bonds
18
H-bond acceptors
35
H-bond donors
20
Molar refractivity
351.88
TPSA
550.89

LogP / Solubility

WLOGP
-5.87
MLOGP
-5
XLogP3
-4.5
Consensus LogP
-5.12
Log S (ESOL)
-4.44
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.87
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.89
Class (SILICOS-IT)
Insoluble

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)
-16.22

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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