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CAS 65497-07-6 Esculentoside A molecular structure lightbox
CAS RN: 65497-07-6

Esculentoside A

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7 package records5 with current stock2 grade groups
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  • Product code: starshine_CAS65497-07-6
  • Purity/Analytical Methods: >99.0%
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65497-07-6 / 10-[4,5-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Standard CAS: 65497-07-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
65497-07-6
Multi CAS
Yes
Molecular Formula
C42H66O16
Molecular Weight
827.000000
Exact Mass
826.435086
InChI
InChI=1S/C42H66O16/c1-37(36(53)54-6)11-13-42(35(51)52)14-12-40(4)20(21(42)15-37)7-8-26-38(2)16-22(45)32(39(3,19-44)25(38)9-10-41(26,40)5)58-33-30(49)28(47)24(18-55-33)57-34-31(50)29(48)27(46)23(17-43)56-34/h7,21-34,43-50H,8-19H2,1-6H3,(H,51,52)/t21-,22-,23+,24+,25+,26+,27+,28-,29-,30+,31+,32-,33-,34-,37-,38-,39-,40+,41+,42-/m0/s1
InChIKey
ZMXKPCHQLHYTHY-OWRBLJEPSA-N

Computed Properties

Structural Parameters

Heavy atom count
58
Fraction Csp3
0.9
Rotatable bonds
8
H-bond acceptors
15
H-bond donors
9
Molar refractivity
201.09
TPSA
262.36

LogP / Solubility

WLOGP
0.62
MLOGP
0.62
XLogP3
0.8
Consensus LogP
0.68
Log S (ESOL)
-4.83
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.79
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.51
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)
-7.33

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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