Compound information
- Natural Products
- NACP100772
- Molecular Formula
- C30H42O7
- Molecular Weight
- 514.293053684 g/mol
- Structure
-
- IUPAC Name
- [1-[1-[3-(1-hydroxy-1-methyl-ethyl)-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-9-yl]ethyl]-2-methyl-but-2-enyl] acetate
- InChI
- InChI=1S/C30H42O7/c1-9-16(2)26(35-18(4)31)17(3)19-14-21(32)20-15-22-29(7)12-10-23(28(5,6)34)36-24(29)11-13-30(22,8)37-27(20)25(19)33/h9,14,17,22-24,26,34H,10-13,15H2,1-8H3
- InChI Key
- PCVLRJLCHOQVIX-UHFFFAOYSA-N
- SMILES
- O=C1C=C(C(=O)C=2OC3(C)CCC4OC(CCC4(C)C3CC12)C(O)(C)C)C(C)C(OC(=O)C)C(=CC)C
- CAS
- SuperClass
- Organoheterocyclic compounds
- Class
- Oxanes
- SubClass
- NaN
- Source
- CNP0354453
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 37 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 7 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 99.13 Å2 | LogP | 3.864 |
| LogS | -4.999 | LogD | 3.67 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.999 | Pgp substrate | 0.003 |
| HIA | 0.959 | F20 % | 0.973 |
| F30 % | 0.749 | Caco-2 | -4.72 |
| MDCK | -4.681 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.971 | PPB | 55.651 |
| VD | 1.372 | Fu | 1.36 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.28 |
| CYP2A6 substrate | 0.318 | CYP2B6 substrate | 0.346 |
| CYP2C19 inhibitor | 0.107 | CYP2C19 substrate | 0.327 |
| CYP2C8 substrate | 0.267 | CYP2C9 inhibitor | 0.031 |
| CYP2C9 substrate | 0.03 | CYP2D6 inhibitor | 0.025 |
| CYP2D6 substrate | 0.125 | CYP2E1 substrate | 0.275 |
| CYP3A4 inhibitor | 0.44 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.211 | CL | 12.157 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.142 | Hepatotoxicity | 0.068 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.299 |
| FDAMDD | 0.918 | Skin Sensitization | 0.717 |
| Carcinogenicity | 0.591 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.045 | Respiratory Toxicity | 0.962 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.982 | IGC50 | 3.936 |
| LC50FM | 7.099 | LC50DM | 6.784 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.08 | NR-AR-LBD | 0.394 |
| NR-AhR | 0.002 | NR-Aromatase | 0.921 |
| NR-ER | 0.217 | NR-ER-LBD | 0.758 |
| NR-PPAR-gamma | 0.79 | SR-ARE | 0.872 |
| SR-ATAD5 | 0.383 | SR-HSE | 0.838 |
| SR-MMP | 0.971 | SR-p53 | 0.853 |
Similar covalent inhibitors
No similar covalent inhibitors found for this compound.
Similar covalent drugs
No similar covalent drugs found for this compound.