General Information of the Compound
Compound ID
CP0911046
Compound Name
4alpha-Phorbol 13-decanoate
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Structure
Formula
C30H46O7
Molecular Weight
518.691
Canonical SMILES
CCCCCCCCCC(=O)O[C@@]12[C@H](O)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C
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InChI
InChI=1S/C30H46O7/c1-6-7-8-9-10-11-12-13-23(32)37-30-24(27(30,4)5)21-15-20(17-31)16-28(35)22(14-18(2)25(28)33)29(21,36)19(3)26(30)34/h14-15,19,21-22,24,26,31,34-36H,6-13,16-17H2,1-5H3/t19-,21+,22-,24-,26-,28+,29-,30-/m1/s1
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InChIKey
YJFFPVQHOKPCRV-JQRZRIHSSA-N
Physicochemical Property
logP
3.6217
Rotatable Bonds
10
Heavy Atom Count
37
Polar Areas
124.29
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
7
Complexity
37

"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: 42637025
SID: 81076153
ChEMBL ID
CHEMBL541720
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: PT05418, Transient receptor potential cation channel subfamily V member 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 450 nM
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