General Information of the Compound
Compound ID
CP0423672
Compound Name
(3S,6S)-6-[3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
    Show/Hide
Structure
Formula
C39H44N4O12
Molecular Weight
760.797
Canonical SMILES
CC1=C(C=C)\C(NC1=O)=C\c1[nH]c(Cc2[nH]c(\C=C3/NC(=O)C(C=C)=C3C)c(C)c2CCC(O)=O)c(CCC(=O)O[C@@H]2OC([C@@H](O)C(O)C2O)C(O)=O)c1C
    Show/Hide
InChI
InChI=1S/C39H44N4O12/c1-7-20-19(6)36(50)43-27(20)14-25-18(5)23(10-12-31(46)54-39-34(49)32(47)33(48)35(55-39)38(52)53)29(41-25)15-28-22(9-11-30(44)45)17(4)24(40-28)13-26-16(3)21(8-2)37(51)42-26/h7-8,13-14,32-35,39-41,47-49H,1-2,9-12,15H2,3-6H3,(H,42,51)(H,43,50)(H,44,45)(H,52,53)/b26-13-,27-14-/t32?,33-,34?,35?,39+/m0/s1
    Show/Hide
InChIKey
ARBDURHEPGRPSR-XHVNDKKUSA-N
Physicochemical Property
logP
1.88204
Rotatable Bonds
14
Heavy Atom Count
55
Polar Areas
260.6
Hydrogen Bond Donor Count
9
Hydrogen Bond Acceptor Count
10
Complexity
55

"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: 70684707
ChEMBL ID
CHEMBL2074720
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: PT03566, Solute carrier organic anion transporter family member 1B1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Km = 100 nM
   TI
   LI
   LO
   TS
Protein ID: PT03657, Solute carrier organic anion transporter family member 1B3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Km = 500 nM
   TI
   LI
   LO
   TS