Compound information
- Natural Products
- NACP88629
- Molecular Formula
- C21H22O7
- Molecular Weight
- 386.136553044 g/mol
- Structure
-
- IUPAC Name
- 7-hydroxy-1,7-bis(4-hydroxy-3-methoxy-phenyl)hept-1-ene-3,5-dione
- InChI
- InChI=1S/C21H22O7/c1-27-20-9-13(4-7-17(20)24)3-6-15(22)11-16(23)12-19(26)14-5-8-18(25)21(10-14)28-2/h3-10,19,24-26H,11-12H2,1-2H3
- InChI Key
- NKDVMZOMVJQUDC-UHFFFAOYSA-N
- SMILES
- O=C(C=CC1=CC=C(O)C(OC)=C1)CC(=O)CC(O)C2=CC=C(O)C(OC)=C2
- CAS
- SuperClass
- Phenylpropanoids and polyketides
- Class
- Diarylheptanoids
- SubClass
- Linear diarylheptanoids
- Source
- CNP0151799
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 9 |
| Hydrogen Bond Acceptor Count | 7 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 113.29 Å2 | LogP | 1.694 |
| LogS | -4.002 | LogD | 2.251 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.994 | Pgp substrate | 0.026 |
| HIA | 0.95 | F20 % | 0.928 |
| F30 % | 0.083 | Caco-2 | -5.274 |
| MDCK | -5.566 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.002 | PPB | 61.363 |
| VD | 1.003 | Fu | 0.994 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.027 | CYP1A2 substrate | 0.545 |
| CYP2A6 substrate | 0.384 | CYP2B6 substrate | 0.578 |
| CYP2C19 inhibitor | 0.127 | CYP2C19 substrate | 0.8 |
| CYP2C8 substrate | 0.784 | CYP2C9 inhibitor | 0.803 |
| CYP2C9 substrate | 0.018 | CYP2D6 inhibitor | 0.015 |
| CYP2D6 substrate | 0.42 | CYP2E1 substrate | 0.15 |
| CYP3A4 inhibitor | 0.175 | CYP3A4 substrate | 0.067 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.977 | CL | 16.155 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.369 | Hepatotoxicity | 0.011 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.297 |
| FDAMDD | 0.696 | Skin Sensitization | 0.976 |
| Carcinogenicity | 0.397 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.252 | Respiratory Toxicity | 0.423 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.122 | IGC50 | 5.074 |
| LC50FM | 5.467 | LC50DM | 4.59 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.43 | NR-AR-LBD | 0.883 |
| NR-AhR | 0.415 | NR-Aromatase | 0.522 |
| NR-ER | 0.769 | NR-ER-LBD | 0.6 |
| NR-PPAR-gamma | 0.914 | SR-ARE | 0.36 |
| SR-ATAD5 | 0.816 | SR-HSE | 0.815 |
| SR-MMP | 0.858 | SR-p53 | 0.613 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.