Compound information
- Natural Products
- NACP100692
- Molecular Formula
- C28H34O6
- Molecular Weight
- 466.235538808 g/mol
- Structure
-
- IUPAC Name
- [6-(3-furyl)-11-hydroxy-1,5,10,15-tetramethyl-18-oxo-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-8,16-dien-4-yl] acetate
- InChI
- InChI=1S/C28H34O6/c1-15(29)34-21-12-19-27(4,18-7-6-17(26(18,21)3)16-9-11-32-13-16)24(31)22-23-25(2,14-33-22)10-8-20(30)28(19,23)5/h7-11,13,17,19,21-24,31H,6,12,14H2,1-5H3
- InChI Key
- PCOIBLURWHFKMR-UHFFFAOYSA-N
- SMILES
- O=C(OC1CC2C(C3=CCC(C4=COC=C4)C31C)(C)C(O)C5OCC6(C=CC(=O)C2(C)C56)C)C
- CAS
- SuperClass
- Lipids and lipid-like molecules
- Class
- Prenol lipids
- SubClass
- Triterpenoids
- Source
- CNP0183097
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 34 | Ring Count | 6 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 85.97 Å2 | LogP | 2.038 |
| LogS | -4.382 | LogD | 2.8 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 1.0 | Pgp substrate | 0.202 |
| HIA | 0.965 | F20 % | 0.93 |
| F30 % | 0.781 | Caco-2 | -5.062 |
| MDCK | -4.816 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.998 | PPB | 27.391 |
| VD | 2.528 | Fu | 0.667 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.319 |
| CYP2A6 substrate | 0.306 | CYP2B6 substrate | 0.282 |
| CYP2C19 inhibitor | 0.107 | CYP2C19 substrate | 0.54 |
| CYP2C8 substrate | 0.451 | CYP2C9 inhibitor | 0.035 |
| CYP2C9 substrate | 0.027 | CYP2D6 inhibitor | 0.036 |
| CYP2D6 substrate | 0.14 | CYP2E1 substrate | 0.238 |
| CYP3A4 inhibitor | 0.926 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.029 | CL | 4.035 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.056 | Hepatotoxicity | 0.876 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.767 |
| FDAMDD | 1.0 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.01 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.059 | Respiratory Toxicity | 0.993 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.618 | IGC50 | 4.341 |
| LC50FM | 7.575 | LC50DM | 6.925 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.108 | NR-AR-LBD | 0.312 |
| NR-AhR | 0.001 | NR-Aromatase | 0.603 |
| NR-ER | 0.293 | NR-ER-LBD | 0.726 |
| NR-PPAR-gamma | 0.629 | SR-ARE | 0.389 |
| SR-ATAD5 | 0.333 | SR-HSE | 0.602 |
| SR-MMP | 0.962 | SR-p53 | 0.135 |
Similar covalent inhibitors
No similar covalent inhibitors found for this compound.
Similar covalent drugs
No similar covalent drugs found for this compound.