General Information of the Compound
Compound ID
CP0519800
Compound Name
dimethyl (4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-3-oxo-5,6,7,8,9,10,12,12a,14,14a-decahydro-4aH-picene-2,8a-dicarboxylate
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Structure
Formula
C33H48O5
Molecular Weight
524.742
Canonical SMILES
COC(=O)C1=C[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@@]4(CC[C@@]32C)C(=O)OC)C(C)(C)C1=O
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InChI
InChI=1S/C33H48O5/c1-28(2)14-16-33(27(36)38-9)17-15-31(6)21(22(33)19-28)10-11-24-30(5)18-20(26(35)37-8)25(34)29(3,4)23(30)12-13-32(24,31)7/h10,18,22-24H,11-17,19H2,1-9H3/t22-,23-,24+,30-,31+,32+,33-/m0/s1
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InChIKey
QFOZNLVIELMDMK-FPFQSWSYSA-N
Physicochemical Property
logP
6.8494
Rotatable Bonds
2
Heavy Atom Count
38
Polar Areas
69.67
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
38

"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).

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PubChem ID
CID: 10673649
SID: 15706430
ChEMBL ID
CHEMBL4215072
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: PT01503, Signal transducer and activator of transcription 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 > 25000 nM
   TI
   LI
   LO
   TS