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CAS 121368-52-3 Bernardioside A molecular structure lightbox
CAS RN: 121368-52-3

Bernardioside A

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  • Product code: starshine_CAS121368-52-3
  • Purity/Analytical Methods: >99.0%
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121368-52-3 / (4aR,5R,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Standard CAS: 121368-52-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
121368-52-3
Multi CAS
No
Molecular Formula
C36H58O11
Molecular Weight
666.800000
Exact Mass
666.397913
SMILES
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)(C[C@@H]([C@@H]([C@@]3(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C
InChI
InChI=1S/C36H58O11/c1-31(2)11-12-36(30(44)45)19(13-31)18-7-8-23-32(3)14-20(39)28(47-29-27(43)26(42)25(41)21(16-37)46-29)33(4,17-38)22(32)9-10-34(23,5)35(18,6)15-24(36)40/h7,19-29,37-43H,8-17H2,1-6H3,(H,44,45)/t19-,20-,21+,22+,23+,24+,25+,26-,27+,28-,29-,32-,33-,34+,35+,36+/m0/s1
InChIKey
XFVGJHHHDVZQFB-FWVVSBQTSA-N

Computed Properties

Structural Parameters

Heavy atom count
47
Fraction Csp3
0.92
Rotatable bonds
5
H-bond acceptors
10
H-bond donors
8
Molar refractivity
169.51
TPSA
197.37

LogP / Solubility

WLOGP
1.97
MLOGP
1.79
XLogP3
3.1
Consensus LogP
2.29
Log S (ESOL)
-4.89
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.45
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.23
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)
-5.39

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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