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CAS 95851-41-5 momordin II molecular structure lightbox
CAS RN: 95851-41-5

momordin II

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Batchno.20250720 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS95851-41-5
  • Purity/Analytical Methods: >99.0%
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95851-41-5 / (2S,3S,4S,5R,6S)-6-[[(6aR,6bS,8aS,12aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid

Standard CAS: 95851-41-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
95851-41-5
Multi CAS
Yes
Molecular Formula
C47H74O18
Molecular Weight
927.100000
Exact Mass
926.487516
InChI
InChI=1S/C47H74O18/c1-42(2)14-16-47(41(59)65-39-32(54)30(52)29(51)24(19-48)61-39)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-34(56)35(33(55)36(64-40)37(57)58)63-38-31(53)28(50)23(49)20-60-38/h8,22-36,38-40,48-56H,9-20H2,1-7H3,(H,57,58)/t22-,23+,24-,25?,26?,27?,28+,29-,30+,31-,32-,33+,34-,35+,36+,38+,39+,40+,44+,45-,46-,47+/m1/s1
InChIKey
BAJBCZHVQXVBMJ-WFASKJANSA-N

Computed Properties

Structural Parameters

Heavy atom count
65
Fraction Csp3
0.91
Rotatable bonds
8
H-bond acceptors
17
H-bond donors
10
Molar refractivity
224.71
TPSA
291.82

LogP / Solubility

WLOGP
0.87
MLOGP
0.85
XLogP3
2.8
Consensus LogP
1.51
Log S (ESOL)
-5.61
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.79
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.37
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)
-7.76

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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