Compound information
- Natural Products
- NACP10046
- Molecular Formula
- C29H40O9
- Molecular Weight
- 532.26723286 g/mol
- Structure
-
- IUPAC Name
- 15-(3,4-dimethyl-5-oxo-2H-furan-2-yl)-4,5,17-trihydroxy-10-(hydroxymethyl)-13-methoxy-16,20-dimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icos-7-en-9-one
- InChI
- InChI=1S/C29H40O9/c1-14-15(2)24(33)37-22(14)23-16(3)27(34)10-8-18-17-11-21(32)28(35)9-6-7-20(31)26(28,13-30)19(17)12-29(36-5,38-23)25(18,27)4/h6-7,16-19,21-23,30,32,34-35H,8-13H2,1-5H3
- InChI Key
- BKBSWFJLJNUNEN-UHFFFAOYSA-N
- SMILES
- O=C1OC(C(=C1C)C)C2OC3(OC)CC4C(CC(O)C5(O)CC=CC(=O)C45CO)C6CCC(O)(C2C)C63C
- CAS
- SuperClass
- Class
- SubClass
- Source
- CNP0439363
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 38 | Ring Count | 6 |
| Heteroatom Count | 9 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 9 | Hydrogen Bond Donor Count | 4 |
| Topological Polar Surface Area | 142.75 Å2 | LogP | 1.135 |
| LogS | -3.841 | LogD | 1.676 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 1.0 | Pgp substrate | 0.624 |
| HIA | 0.102 | F20 % | 0.967 |
| F30 % | 0.925 | Caco-2 | -5.169 |
| MDCK | -5.718 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.989 | PPB | 47.485 |
| VD | 0.885 | Fu | 0.528 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.235 |
| CYP2A6 substrate | 0.298 | CYP2B6 substrate | 0.376 |
| CYP2C19 inhibitor | 0.003 | CYP2C19 substrate | 0.402 |
| CYP2C8 substrate | 0.295 | CYP2C9 inhibitor | 0.036 |
| CYP2C9 substrate | 0.043 | CYP2D6 inhibitor | 0.01 |
| CYP2D6 substrate | 0.113 | CYP2E1 substrate | 0.126 |
| CYP3A4 inhibitor | 0.385 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.132 | CL | 4.677 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.04 | Hepatotoxicity | 0.039 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.994 |
| FDAMDD | 1.0 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.075 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.278 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.373 | IGC50 | 3.837 |
| LC50FM | 6.48 | LC50DM | 5.753 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.413 | NR-AR-LBD | 0.412 |
| NR-AhR | 0.063 | NR-Aromatase | 0.877 |
| NR-ER | 0.202 | NR-ER-LBD | 0.791 |
| NR-PPAR-gamma | 0.641 | SR-ARE | 0.59 |
| SR-ATAD5 | 0.608 | SR-HSE | 0.904 |
| SR-MMP | 0.949 | SR-p53 | 0.566 |
Similar covalent inhibitors
No similar covalent inhibitors found for this compound.
Similar covalent drugs
No similar covalent drugs found for this compound.