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CAS 14531-47-6 Bergenin pentaacetate molecular structure lightbox
CAS RN: 14531-47-6

Bergenin pentaacetate

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  • Product code: starshine_CAS14531-47-6
  • Purity/Analytical Methods: >99.0%
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14531-47-6 / [(2R,3R,4R,4aS,10bS)-3,4,8,10-tetraacetyloxy-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-2-yl]methyl acetate

Standard CAS: 14531-47-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
14531-47-6
Multi CAS
No
Molecular Formula
C24H26O14
Molecular Weight
538.500000
Exact Mass
538.132256
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H]2[C@@H](O1)C3=C(C(=C(C=C3C(=O)O2)OC(=O)C)OC)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C24H26O14/c1-9(25)32-8-16-19(34-11(3)27)22(36-13(5)29)23-21(37-16)17-14(24(30)38-23)7-15(33-10(2)26)18(31-6)20(17)35-12(4)28/h7,16,19,21-23H,8H2,1-6H3/t16-,19-,21+,22+,23+/m1/s1
InChIKey
NCBOXCFFSWALMZ-XTNBEGJDSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
7
H-bond acceptors
14
Molar refractivity
120.17
TPSA
176.26

LogP / Solubility

WLOGP
0.95
MLOGP
0.88
XLogP3
0.4
Consensus LogP
0.74
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.66
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.79
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.33

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
6.5

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