Compound information
- Natural Products
- NACP100647
- Molecular Formula
- C28H36O11
- Molecular Weight
- 548.225761972 g/mol
- Structure
-
- IUPAC Name
- methyl 3-(3,4-dimethylpent-2-enoyloxy)-11,15,16-trihydroxy-9,13-dimethyl-4,12-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-ene-17-carboxylate
- InChI
- InChI=1S/C28H36O11/c1-11(2)12(3)8-17(30)39-19-21-27-10-37-28(21,25(35)36-6)23(33)18(31)20(27)26(5)14(9-16(27)38-24(19)34)13(4)7-15(29)22(26)32/h7-8,11,13-14,16,18-21,23,29,31,33H,9-10H2,1-6H3
- InChI Key
- PCKQDAAUYVCTJJ-UHFFFAOYSA-N
- SMILES
- O=C(OC1C(=O)OC2CC3C(C=C(O)C(=O)C3(C)C4C(O)C(O)C5(OCC24C15)C(=O)OC)C)C=C(C)C(C)C
- CAS
- SuperClass
- NaN
- Class
- NaN
- SubClass
- NaN
- Source
- CNP0266386
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 39 | Ring Count | 5 |
| Heteroatom Count | 11 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 11 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 165.89 Å2 | LogP | 1.63 |
| LogS | -3.486 | LogD | 1.724 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 1.0 | Pgp substrate | 0.171 |
| HIA | 0.948 | F20 % | 0.675 |
| F30 % | 0.158 | Caco-2 | -5.977 |
| MDCK | -6.052 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.95 | PPB | 95.145 |
| VD | 1.443 | Fu | 1.168 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.254 |
| CYP2A6 substrate | 0.309 | CYP2B6 substrate | 0.282 |
| CYP2C19 inhibitor | 0.016 | CYP2C19 substrate | 0.457 |
| CYP2C8 substrate | 0.31 | CYP2C9 inhibitor | 0.005 |
| CYP2C9 substrate | 0.038 | CYP2D6 inhibitor | 0.016 |
| CYP2D6 substrate | 0.105 | CYP2E1 substrate | 0.264 |
| CYP3A4 inhibitor | 0.415 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.214 | CL | 6.078 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.0 | Hepatotoxicity | 0.055 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.469 |
| FDAMDD | 0.999 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.004 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.928 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.814 | IGC50 | 4.142 |
| LC50FM | 5.629 | LC50DM | 6.172 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.258 | NR-AR-LBD | 0.351 |
| NR-AhR | 0.001 | NR-Aromatase | 0.595 |
| NR-ER | 0.281 | NR-ER-LBD | 0.7 |
| NR-PPAR-gamma | 0.655 | SR-ARE | 0.839 |
| SR-ATAD5 | 0.399 | SR-HSE | 0.776 |
| SR-MMP | 0.944 | SR-p53 | 0.538 |
Similar covalent inhibitors
No similar covalent inhibitors found for this compound.
Similar covalent drugs
No similar covalent drugs found for this compound.