Inhibitor information
- Natural Products
- NACP100218
- Molecular Formula
- C35H38O9
- Molecular Weight
- 602.251582796 g/mol
- Structure
-
- IUPAC Name
- [3,4,5,19-tetramethoxy-9,10-dimethyl-8-(2-methylbut-2-enoyl)-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2(7),3,5,12,14(18)-hexaen-11-yl] benzoate
- InChI
- InChI=1S/C35H38O9/c1-9-18(2)29(36)26-19(3)20(4)30(44-35(37)21-13-11-10-12-14-21)23-16-25-32(43-17-42-25)34(41-8)28(23)27-22(26)15-24(38-5)31(39-6)33(27)40-7/h9-16,19-20,26,30H,17H2,1-8H3
- InChI Key
- PAXYJONJODVBCT-UHFFFAOYSA-N
- SMILES
- O=C(OC1C2=CC=3OCOC3C(OC)=C2C=4C(OC)=C(OC)C(OC)=CC4C(C(=O)C(=CC)C)C(C)C1C)C=5C=CC=CC5
- CAS
- SuperClass
- Phenylpropanoids and polyketides
- Class
- Tannins
- SubClass
- Hydrolyzable tannins
- Source
- CNP0243564
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 44 | Ring Count | 5 |
| Heteroatom Count | 9 | Rotatable Bond Count | 8 |
| Hydrogen Bond Acceptor Count | 9 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 98.75 | LogP | 5.358 |
| LogS | -4.831 | LogD | 3.911 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.997 | Pgp substrate | 0.012 |
| HIA | 0.973 | F20 % | 0.972 |
| F30 % | 0.967 | Caco-2 | -4.759 |
| MDCK | -5.054 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.001 | PPB | 97.149 |
| VD | 2.318 | Fu | 1.97 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.581 |
| CYP2A6 substrate | 0.5 | CYP2B6 substrate | 0.446 |
| CYP2C19 inhibitor | 0.943 | CYP2C19 substrate | 0.72 |
| CYP2C8 substrate | 0.445 | CYP2C9 inhibitor | 0.782 |
| CYP2C9 substrate | 0.492 | CYP2D6 inhibitor | 0.046 |
| CYP2D6 substrate | 0.376 | CYP2E1 substrate | 0.459 |
| CYP3A4 inhibitor | 0.993 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.394 | CL | 7.515 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.187 | Hepatotoxicity | 0.002 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.257 |
| FDAMDD | 0.855 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.0 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.759 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.697 | IGC50 | 4.762 |
| LC50FM | 7.178 | LC50DM | 7.32 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.595 | NR-AR-LBD | 0.422 |
| NR-AhR | 0.913 | NR-Aromatase | 0.681 |
| NR-ER | 0.105 | NR-ER-LBD | 0.589 |
| NR-PPAR-gamma | 0.356 | SR-ARE | 0.793 |
| SR-ATAD5 | 0.736 | SR-HSE | 0.195 |
| SR-MMP | 0.909 | SR-p53 | 0.799 |