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CAS 93236-42-1 CISTANOSIDE A, Analytical reference molecular structure lightbox
CAS RN: 93236-42-1

CISTANOSIDE A, Analytical reference

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8 package records7 with current stock2 grade groups
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Batchno.20250123 100mg In stock Inquiry
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Batchno.20251227 50mg In stock Shanghai Inquiry
  • Product code: LINC889824
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93236-42-1 / [(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Standard CAS: 93236-42-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
93236-42-1
Multi CAS
Yes
Molecular Formula
C36H48O20
Molecular Weight
800.800000
Exact Mass
800.273894
InChI
InChI=1S/C36H48O20/c1-15-25(42)27(44)30(47)36(52-15)56-33-31(48)35(50-10-9-17-4-7-19(39)21(12-17)49-2)54-23(14-51-34-29(46)28(45)26(43)22(13-37)53-34)32(33)55-24(41)8-5-16-3-6-18(38)20(40)11-16/h3-8,11-12,15,22-23,25-40,42-48H,9-10,13-14H2,1-2H3/b8-5+/t15-,22+,23+,25-,26+,27+,28-,29+,30+,31+,32+,33+,34+,35+,36-/m0/s1
InChIKey
LOGNFAUMIGACHZ-WEDRDYHSSA-N

Computed Properties

Structural Parameters

Heavy atom count
56
Aromatic heavy atom count
12
Fraction Csp3
0.58
Rotatable bonds
14
H-bond acceptors
20
H-bond donors
11
Molar refractivity
184.62
TPSA
313.44

LogP / Solubility

WLOGP
-2.89
MLOGP
-2.47
XLogP3
-1.8
Consensus LogP
-2.39
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.15
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)
-9.66

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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