General Information of the Compound
Compound ID
CP0510011
Compound Name
4alpha-Phorbol 12,13-dinonanoate
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Structure
Formula
C38H60O8
Molecular Weight
644.89
Canonical SMILES
CCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@]3(O)CC(CO)=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(=O)CCCCCCCC
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InChI
InChI=1S/C38H60O8/c1-7-9-11-13-15-17-19-30(40)45-34-26(4)37(44)28(22-27(24-39)23-36(43)29(37)21-25(3)33(36)42)32-35(5,6)38(32,34)46-31(41)20-18-16-14-12-10-8-2/h21-22,26,28-29,32,34,39,43-44H,7-20,23-24H2,1-6H3/t26-,28+,29-,32-,34-,36+,37-,38-/m1/s1
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InChIKey
MCOPJFWROQYMMR-VUQSLQLNSA-N
Physicochemical Property
logP
6.5331
Rotatable Bonds
17
Heavy Atom Count
46
Polar Areas
130.36
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
8
Complexity
46

"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: 42638084
SID: 81077313
ChEMBL ID
CHEMBL130626
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 > 50000 nM
   TI
   LI
   LO
   TS