Compound information
- Natural Products
- NACP10047
- Molecular Formula
- C43H48O16
- Molecular Weight
- 820.294235456 g/mol
- Structure
-
- IUPAC Name
- 4-[6-(5,11-dimethyl-6-oxo-2,4,9,12-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl)-1,5-dihydroxy-9,10-dioxo-2-anthryl]-3-methyl-3-[6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]tetrahydropyran-2-yl]oxy-butanoic acid
- InChI
- InChI=1S/C43H48O16/c1-18-26(44)10-12-33(53-18)56-28-11-13-34(54-20(28)3)59-43(5,17-32(46)47)16-22-6-7-24-35(37(22)48)39(50)25-9-8-23(38(49)36(25)40(24)51)29-15-30-41(21(4)52-29)57-31-14-27(45)19(2)55-42(31)58-30/h6-10,12,18-21,28-31,33-34,41-42,48-49H,11,13-17H2,1-5H3,(H,46,47)
- InChI Key
- BKCAAFXCOKZZET-UHFFFAOYSA-N
- SMILES
- O=C(O)CC(OC1OC(C)C(OC2OC(C(=O)C=C2)C)CC1)(C)CC3=CC=C4C(=O)C5=C(O)C(=CC=C5C(=O)C4=C3O)C6OC(C)C7OC8CC(=O)C(OC8OC7C6)C
- CAS
- SuperClass
- Class
- SubClass
- Source
- CNP0427510
Warheads
- Michael Acceptor
-
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 59 | Ring Count | 8 |
| Heteroatom Count | 16 | Rotatable Bond Count | 9 |
| Hydrogen Bond Acceptor Count | 15 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 219.88 Å2 | LogP | 4.199 |
| LogS | -3.786 | LogD | 2.275 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 1.0 | Pgp substrate | 0.015 |
| HIA | 0.001 | F20 % | 0.464 |
| F30 % | 0.013 | Caco-2 | -5.848 |
| MDCK | -5.667 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.007 | PPB | 93.096 |
| VD | 2.202 | Fu | 1.839 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.329 |
| CYP2A6 substrate | 0.099 | CYP2B6 substrate | 0.252 |
| CYP2C19 inhibitor | 0.002 | CYP2C19 substrate | 0.228 |
| CYP2C8 substrate | 0.349 | CYP2C9 inhibitor | 0.002 |
| CYP2C9 substrate | 0.015 | CYP2D6 inhibitor | 0.001 |
| CYP2D6 substrate | 0.069 | CYP2E1 substrate | 0.249 |
| CYP3A4 inhibitor | 0.064 | CYP3A4 substrate | 0.45 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.018 | CL | 14.016 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.521 | Hepatotoxicity | 0.776 |
| Mutagenicity | 0.995 | Rat Oral Acute Toxicity | 1.0 |
| FDAMDD | 0.998 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.814 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.007 | Respiratory Toxicity | 0.542 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.016 | IGC50 | 6.174 |
| LC50FM | 3.259 | LC50DM | 6.274 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.448 | NR-AR-LBD | 0.945 |
| NR-AhR | 0.194 | NR-Aromatase | 0.991 |
| NR-ER | 0.586 | NR-ER-LBD | 0.98 |
| NR-PPAR-gamma | 0.988 | SR-ARE | 0.893 |
| SR-ATAD5 | 0.931 | SR-HSE | 0.946 |
| SR-MMP | 0.971 | SR-p53 | 0.987 |
Similar covalent inhibitors
No similar covalent inhibitors found for this compound.
Similar covalent drugs
No similar covalent drugs found for this compound.