Compound information
- Natural Products
- NACP100329
- Molecular Formula
- C30H40O6
- Molecular Weight
- 496.282489 g/mol
- Structure
-
- IUPAC Name
- 2-hydroxy-22-(1-hydroxy-1-methyl-ethyl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosa-4,10-diene-9,16-dione
- InChI
- InChI=1S/C30H40O6/c1-15-12-16-22(25(4,5)34)36-30(35-16)21(15)27(7)20(32)13-29-14-28(29)11-10-19(31)24(2,3)17(28)8-9-18(29)26(27,6)23(30)33/h9-11,15-17,21-23,33-34H,8,12-14H2,1-7H3
- InChI Key
- PBIDBEMWPZNUFV-UHFFFAOYSA-N
- SMILES
- O=C1C=CC23CC43C(=CCC2C1(C)C)C5(C)C(O)C67OC(CC(C)C6C5(C(=O)C4)C)C(O7)C(O)(C)C
- CAS
- SuperClass
- Lipids and lipid-like molecules
- Class
- Steroids and steroid derivatives
- SubClass
- Cycloartanols and derivatives
- Source
- CNP0224505
Warheads
- Michael Acceptor
-
- Carbonyl
-
- Cyclopropane
-
ADMET Property
Physicochemical Property
Property | Value | Property | Value |
---|---|---|---|
Heavy Atom Count | 36 | Ring Count | 7 |
Heteroatom Count | 6 | Rotatable Bond Count | 1 |
Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 2 |
Topological Polar Surface Area | 93.06 Å2 | LogP | 2.9 |
LogS | -4.97 | LogD | 3.22 |
Absorption
Property | Value | Property | Value |
---|---|---|---|
Pgp inhibitor | 1.0 | Pgp substrate | 0.287 |
HIA | 0.964 | F20 % | 0.979 |
F30 % | 0.981 | Caco-2 | -5.196 |
MDCK | -4.689 |
Distribution
Property | Value | Property | Value |
---|---|---|---|
BBB Penetration | 1.0 | PPB | 16.254 |
VD | 1.547 | Fu | 0.687 |
Metabolism
Property | Value | Property | Value |
---|---|---|---|
CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.125 |
CYP2A6 substrate | 0.226 | CYP2B6 substrate | 0.207 |
CYP2C19 inhibitor | 0.04 | CYP2C19 substrate | 0.498 |
CYP2C8 substrate | 0.36 | CYP2C9 inhibitor | 0.001 |
CYP2C9 substrate | 0.014 | CYP2D6 inhibitor | 0.005 |
CYP2D6 substrate | 0.055 | CYP2E1 substrate | 0.137 |
CYP3A4 inhibitor | 0.488 | CYP3A4 substrate | 1.0 |
Excretion
Property | Value | Property | Value |
---|---|---|---|
T1/2 | 0.136 | CL | 7.138 |
Toxicity
Property | Value | Property | Value |
---|---|---|---|
hERG Blockers | 0.02 | Hepatotoxicity | 0.006 |
Mutagenicity | 0.013 | Rat Oral Acute Toxicity | 0.997 |
FDAMDD | 1.0 | Skin Sensitization | 0.0 |
Carcinogenicity | 0.128 | Eye Corrosion | 0.002 |
Eye Irritation | 0.096 | Respiratory Toxicity | 0.602 |
Environmental Toxicity
Property | Value | Property | Value |
---|---|---|---|
Bioconcentration Factors | 0.655 | IGC50 | 3.903 |
LC50FM | 6.079 | LC50DM | 5.755 |
Tox21 Pathway
Property | Value | Property | Value |
---|---|---|---|
NR-AR | 0.108 | NR-AR-LBD | 0.618 |
NR-AhR | 0.0 | NR-Aromatase | 0.446 |
NR-ER | 0.436 | NR-ER-LBD | 0.726 |
NR-PPAR-gamma | 0.606 | SR-ARE | 0.22 |
SR-ATAD5 | 0.344 | SR-HSE | 0.78 |
SR-MMP | 0.96 | SR-p53 | 0.143 |
Similar covalent inhibitors
No similar covalent inhibitors found for this compound.
Similar covalent drugs
No similar covalent drugs found for this compound.