Compound information
- Natural Products
- NACP69145
- Molecular Formula
- C21H20O7
- Molecular Weight
- 384.12090298 g/mol
- Structure
-
- IUPAC Name
- [4-[2-(2-acetoxy-5-formyl-3-methoxy-phenyl)vinyl]-2-methoxy-phenyl] acetate
- InChI
- InChI=1S/C21H20O7/c1-13(23)27-18-8-6-15(10-19(18)25-3)5-7-17-9-16(12-22)11-20(26-4)21(17)28-14(2)24/h5-12H,1-4H3
- InChI Key
- KQYPZFXHBFLLBD-UHFFFAOYSA-N
- SMILES
- O=CC=1C=C(OC)C(OC(=O)C)=C(C=CC2=CC=C(OC(=O)C)C(OC)=C2)C1
- CAS
- SuperClass
- Phenylpropanoids and polyketides
- Class
- Stilbenes
- SubClass
- NaN
- Source
- CNP0295280
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 7 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 88.13 Å2 | LogP | 3.128 |
| LogS | -5.46 | LogD | 2.669 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.99 | Pgp substrate | 0.775 |
| HIA | 0.954 | F20 % | 0.297 |
| F30 % | 0.802 | Caco-2 | -4.611 |
| MDCK | -5.764 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.979 | PPB | 63.141 |
| VD | 1.036 | Fu | 0.709 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.994 | CYP1A2 substrate | 0.539 |
| CYP2A6 substrate | 0.628 | CYP2B6 substrate | 0.516 |
| CYP2C19 inhibitor | 0.24 | CYP2C19 substrate | 0.773 |
| CYP2C8 substrate | 0.714 | CYP2C9 inhibitor | 0.478 |
| CYP2C9 substrate | 0.215 | CYP2D6 inhibitor | 0.023 |
| CYP2D6 substrate | 0.739 | CYP2E1 substrate | 0.362 |
| CYP3A4 inhibitor | 0.261 | CYP3A4 substrate | 0.193 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.944 | CL | 7.43 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.028 | Hepatotoxicity | 0.022 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.076 |
| FDAMDD | 0.58 | Skin Sensitization | 0.987 |
| Carcinogenicity | 0.013 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.028 | Respiratory Toxicity | 0.812 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.411 | IGC50 | 4.794 |
| LC50FM | 5.839 | LC50DM | 5.683 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.602 | NR-AR-LBD | 0.379 |
| NR-AhR | 0.019 | NR-Aromatase | 0.052 |
| NR-ER | 0.45 | NR-ER-LBD | 0.416 |
| NR-PPAR-gamma | 0.64 | SR-ARE | 0.669 |
| SR-ATAD5 | 0.781 | SR-HSE | 0.235 |
| SR-MMP | 0.859 | SR-p53 | 0.831 |
Similar covalent drugs
No similar covalent drugs found for this compound.