Inhibitor information
- Natural Products
- NACP10016
- Molecular Formula
- C34H48O9
- Molecular Weight
- 600.329833116 g/mol
- Structure
-
- IUPAC Name
- 2-[[4-(1-acetylpenta-1,3-dienoxy)-3-hydroxy-5-methoxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]-9-formyl-13-isopropyl-5-methyl-tetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
- InChI
- InChI=1S/C34H48O9/c1-8-9-10-26(20(5)36)43-29-27(37)30(42-21(6)28(29)40-7)41-17-33-15-23-19(4)11-12-24(23)32(16-35)14-22(33)13-25(18(2)3)34(32,33)31(38)39/h8-10,13,16,18-19,21-24,27-30,37H,11-12,14-15,17H2,1-7H3,(H,38,39)
- InChI Key
- BJZCJLMWJLQHQK-UHFFFAOYSA-N
- SMILES
- O=CC12CC3C=C(C(C)C)C1(C(=O)O)C3(COC4OC(C)C(OC)C(OC(=CC=CC)C(=O)C)C4O)CC5C(C)CCC52
- CAS
- SuperClass
- Lipids and lipid-like molecules
- Class
- Prenol lipids
- SubClass
- Terpene glycosides
- Source
- CNP0335474
Warheads
- Michael Acceptor
-
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 43 | Ring Count | 5 |
| Heteroatom Count | 9 | Rotatable Bond Count | 11 |
| Hydrogen Bond Acceptor Count | 8 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 128.59 | LogP | 3.511 |
| LogS | -3.494 | LogD | 3.502 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 1.0 | Pgp substrate | 0.506 |
| HIA | 0.666 | F20 % | 0.974 |
| F30 % | 0.658 | Caco-2 | -6.127 |
| MDCK | -5.976 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.743 | PPB | 49.445 |
| VD | 1.869 | Fu | 0.915 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.314 |
| CYP2A6 substrate | 0.348 | CYP2B6 substrate | 0.33 |
| CYP2C19 inhibitor | 0.014 | CYP2C19 substrate | 0.39 |
| CYP2C8 substrate | 0.35 | CYP2C9 inhibitor | 0.027 |
| CYP2C9 substrate | 0.052 | CYP2D6 inhibitor | 0.005 |
| CYP2D6 substrate | 0.147 | CYP2E1 substrate | 0.21 |
| CYP3A4 inhibitor | 0.078 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.256 | CL | 2.091 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.03 | Hepatotoxicity | 0.123 |
| Mutagenicity | 0.996 | Rat Oral Acute Toxicity | 0.974 |
| FDAMDD | 0.998 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.555 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.825 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.718 | IGC50 | 3.839 |
| LC50FM | 5.907 | LC50DM | 5.962 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.211 | NR-AR-LBD | 0.609 |
| NR-AhR | 0.002 | NR-Aromatase | 0.631 |
| NR-ER | 0.231 | NR-ER-LBD | 0.747 |
| NR-PPAR-gamma | 0.82 | SR-ARE | 0.904 |
| SR-ATAD5 | 0.704 | SR-HSE | 0.74 |
| SR-MMP | 0.755 | SR-p53 | 0.715 |