Compound information
- Natural Products
- NACP100321
- Molecular Formula
- C39H67NO12
- Molecular Weight
- 741.466326584 g/mol
- Structure
-
- IUPAC Name
- 6-[4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-7,16-diethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyl-tetrahydropyran-2-yl)oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
- InChI
- InChI=1S/C39H67NO12/c1-12-26-17-22(4)29(41)15-14-21(3)16-27(20-48-39-37(47-11)36(46-10)33(44)25(7)50-39)31(13-2)51-32(43)19-30(42)24(6)35(26)52-38-34(45)28(40(8)9)18-23(5)49-38/h14-16,22-28,30-31,33-39,42,44-45H,12-13,17-20H2,1-11H3
- InChI Key
- PBHHSEGBRQPRTC-UHFFFAOYSA-N
- SMILES
- O=C1OC(CC)C(C=C(C=CC(=O)C(C)CC(CC)C(OC2OC(C)CC(N(C)C)C2O)C(C)C(O)C1)C)COC3OC(C)C(O)C(OC)C3OC
- CAS
- SuperClass
- Organic oxygen compounds
- Class
- Organooxygen compounds
- SubClass
- Carbohydrates and carbohydrate conjugates
- Source
- CNP0342130
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
Property | Value | Property | Value |
---|---|---|---|
Heavy Atom Count | 52 | Ring Count | 3 |
Heteroatom Count | 13 | Rotatable Bond Count | 10 |
Hydrogen Bond Acceptor Count | 13 | Hydrogen Bond Donor Count | 3 |
Topological Polar Surface Area | 162.68 Å2 | LogP | 3.2 |
LogS | -4.553 | LogD | 3.484 |
Absorption
Property | Value | Property | Value |
---|---|---|---|
Pgp inhibitor | 1.0 | Pgp substrate | 0.97 |
HIA | 0.002 | F20 % | 0.82 |
F30 % | 0.009 | Caco-2 | -5.941 |
MDCK | -5.78 |
Distribution
Property | Value | Property | Value |
---|---|---|---|
BBB Penetration | 0.003 | PPB | 17.179 |
VD | 1.156 | Fu | 0.965 |
Metabolism
Property | Value | Property | Value |
---|---|---|---|
CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.203 |
CYP2A6 substrate | 0.15 | CYP2B6 substrate | 0.168 |
CYP2C19 inhibitor | 0.005 | CYP2C19 substrate | 0.183 |
CYP2C8 substrate | 0.372 | CYP2C9 inhibitor | 0.002 |
CYP2C9 substrate | 0.026 | CYP2D6 inhibitor | 0.001 |
CYP2D6 substrate | 0.145 | CYP2E1 substrate | 0.261 |
CYP3A4 inhibitor | 0.221 | CYP3A4 substrate | 0.985 |
Excretion
Property | Value | Property | Value |
---|---|---|---|
T1/2 | 0.147 | CL | 7.076 |
Toxicity
Property | Value | Property | Value |
---|---|---|---|
hERG Blockers | 0.005 | Hepatotoxicity | 0.294 |
Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.081 |
FDAMDD | 0.319 | Skin Sensitization | 0.0 |
Carcinogenicity | 0.0 | Eye Corrosion | 0.001 |
Eye Irritation | 0.0 | Respiratory Toxicity | 0.306 |
Environmental Toxicity
Property | Value | Property | Value |
---|---|---|---|
Bioconcentration Factors | 0.536 | IGC50 | 4.469 |
LC50FM | 6.735 | LC50DM | 6.098 |
Tox21 Pathway
Property | Value | Property | Value |
---|---|---|---|
NR-AR | 0.097 | NR-AR-LBD | 0.333 |
NR-AhR | 0.001 | NR-Aromatase | 0.742 |
NR-ER | 0.274 | NR-ER-LBD | 0.815 |
NR-PPAR-gamma | 0.362 | SR-ARE | 0.007 |
SR-ATAD5 | 0.185 | SR-HSE | 0.269 |
SR-MMP | 0.853 | SR-p53 | 0.046 |
Similar covalent inhibitors
No similar covalent inhibitors found for this compound.
Similar covalent drugs
No similar covalent drugs found for this compound.