Compound information
- Natural Products
- NACP100518
- Molecular Formula
- C40H58O3
- Molecular Weight
- 586.438595716 g/mol
- Structure
-
- IUPAC Name
- 30-hydroxy-2-methoxy-2,6,10,14,19,23,27,30-octamethyl-hentriaconta-4,6,8,10,12,14,16,18,20,22,26-undecaen-3-one
- InChI
- InChI=1S/C40H58O3/c1-32(20-14-22-34(3)24-16-26-36(5)28-29-38(41)40(9,10)43-11)18-12-13-19-33(2)21-15-23-35(4)25-17-27-37(6)30-31-39(7,8)42/h12-16,18-24,26-29,42H,17,25,30-31H2,1-11H3
- InChI Key
- PBYPKOZRPQGIPM-UHFFFAOYSA-N
- SMILES
- O=C(C=CC(=CC=CC(=CC=CC(=CC=CC=C(C=CC=C(C)CCC=C(C)CCC(O)(C)C)C)C)C)C)C(OC)(C)C
- CAS
- SuperClass
- Lipids and lipid-like molecules
- Class
- Prenol lipids
- SubClass
- Sesquaterpenoids
- Source
- CNP0277437
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 43 | Ring Count | 0 |
| Heteroatom Count | 3 | Rotatable Bond Count | 18 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 46.53 Å2 | LogP | 10.147 |
| LogS | -6.225 | LogD | 5.052 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.991 | Pgp substrate | 0.982 |
| HIA | 0.981 | F20 % | 0.806 |
| F30 % | 0.09 | Caco-2 | -5.193 |
| MDCK | -4.502 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 1.0 | PPB | 49.174 |
| VD | 3.1 | Fu | 2.145 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.376 |
| CYP2A6 substrate | 0.287 | CYP2B6 substrate | 0.368 |
| CYP2C19 inhibitor | 0.174 | CYP2C19 substrate | 0.634 |
| CYP2C8 substrate | 0.667 | CYP2C9 inhibitor | 0.084 |
| CYP2C9 substrate | 0.017 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.393 | CYP2E1 substrate | 0.457 |
| CYP3A4 inhibitor | 0.01 | CYP3A4 substrate | 0.336 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.122 | CL | 2.224 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.929 | Hepatotoxicity | 0.099 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.174 |
| FDAMDD | 1.0 | Skin Sensitization | 0.949 |
| Carcinogenicity | 0.818 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.398 | Respiratory Toxicity | 0.493 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.654 | IGC50 | 6.974 |
| LC50FM | 8.349 | LC50DM | 6.471 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.035 | NR-AR-LBD | 0.993 |
| NR-AhR | 0.018 | NR-Aromatase | 0.997 |
| NR-ER | 0.132 | NR-ER-LBD | 0.885 |
| NR-PPAR-gamma | 0.998 | SR-ARE | 0.998 |
| SR-ATAD5 | 0.759 | SR-HSE | 0.995 |
| SR-MMP | 0.916 | SR-p53 | 0.993 |
Similar covalent inhibitors
No similar covalent inhibitors found for this compound.
Similar covalent drugs
No similar covalent drugs found for this compound.