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CAS 1187303-40-7 Cuniloside B molecular structure lightbox
CAS RN: 1187303-40-7

Cuniloside B

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  • Product code: starshine_CAS1187303-40-7
  • Purity/Analytical Methods: >99.0%
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1187303-40-7 / [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxyoxan-2-yl]methyl (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate

RefChem:919272 | (3,4,5-trihydroxy-6-(4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl)oxyoxan-2-yl)methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate | Cuniloside B

Standard CAS: 1187303-40-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1187303-40-7
Multi CAS
Yes
Molecular Formula
C26H40O10
Molecular Weight
512.600000
Exact Mass
512.262147
SMILES
CC(C)([C@@H]1CCC(=CC1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC[C@@H](CC3)C(C)(C)O)O)O)O)O
InChI
InChI=1S/C26H40O10/c1-25(2,32)16-9-5-14(6-10-16)22(30)34-13-18-19(27)20(28)21(29)24(35-18)36-23(31)15-7-11-17(12-8-15)26(3,4)33/h5,7,16-21,24,27-29,32-33H,6,8-13H2,1-4H3/t16-,17-,18+,19+,20-,21+,24-/m0/s1
InChIKey
JOLLIDAUJSAZHE-SKNUFNKISA-N
Synonyms
RefChem:919272 (3,4,5-trihydroxy-6-(4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl)oxyoxan-2-yl)methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate Cuniloside B MXB30340

Computed Properties

Structural Parameters

Heavy atom count
36
Fraction Csp3
0.77
Rotatable bonds
7
H-bond acceptors
10
H-bond donors
5
Molar refractivity
127.18
TPSA
162.98

LogP / Solubility

WLOGP
0.88
MLOGP
0.81
XLogP3
0.8
Consensus LogP
0.83
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.56
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)
-5.23

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7.5

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