General Information of the Compound
Compound ID
CP0430215
Compound Name
methyl (2R,3S,4R,5R,8R,11R,15S,22R,23R,24S)-3,4,23,24-tetraacetyloxy-22-[(1R)-1-acetyloxyethyl]-11-hydroxy-2,5,15-trimethyl-9-methylidene-19-oxo-7,20-dioxahexacyclo[13.9.0.02,12.05,11.06,8.016,22]tetracos-17-ene-6-carboxylate
    Show/Hide
Synonyms
CHEMBL362198
Correloid
    Show/Hide
Structure
Formula
C40H52O16
Molecular Weight
788.84
Canonical SMILES
COC(=O)C12O[C@@H]1C(=C)C[C@@]1(O)C3CC[C@@]4(C)C5C=CC(=O)OC[C@]5([C@@H](C)OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C4[C@@]3(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]21C
    Show/Hide
InChI
InChI=1S/C40H52O16/c1-18-16-39(48)26-14-15-35(8)25-12-13-27(46)50-17-38(25,19(2)51-20(3)41)31(53-22(5)43)28(52-21(4)42)29(35)36(26,9)32(54-23(6)44)33(55-24(7)45)37(39,10)40(30(18)56-40)34(47)49-11/h12-13,19,25-26,28-33,48H,1,14-17H2,2-11H3/t19-,25?,26?,28+,29?,30-,31+,32-,33+,35+,36+,37-,38-,39-,40?/m1/s1
    Show/Hide
InChIKey
VKDXHXWBOARFPD-MDAQDJAWSA-N
Physicochemical Property
logP
2.4543
Rotatable Bonds
7
Heavy Atom Count
56
Polar Areas
216.86
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
16
Complexity
56

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 44389018
ChEMBL ID
CHEMBL362198
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT02298, Potassium voltage-gated channel subfamily A member 3
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
IC50 = 100 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Correloid )
Drug Name Correloid
Target(s)
Voltage-gated potassium channel Kv1.3 (KCNA3)
 Target Info 
Inhibitor