Compound information
- Natural Products
- NACP101962
- Molecular Formula
- C69H122O25
- Molecular Weight
- 1350.827519404 g/mol
- Structure
-
- IUPAC Name
- 33-[6-[6-[6-(1,2-dihydroxyhexadeca-3,15-dienyl)-4,5-dihydroxy-tetrahydropyran-2-yl]-1,5,6-trihydroxy-4-methylene-hexyl]-3,4-dihydroxy-tetrahydropyran-2-yl]-1,2,11,18,19,22,23,24,25,26,28,32,33-tridecahydroxy-16,21,30-trimethyl-tritriaconta-7,14,30-trien-9-one
- InChI
- InChI=1S/C69H122O25/c1-6-7-8-9-10-11-12-13-14-15-16-21-28-49(76)61(86)68-64(89)55(82)38-57(94-68)65(90)58(83)42(4)29-30-48(75)56-37-54(81)63(88)69(93-56)62(87)52(79)33-41(3)31-47(74)36-53(80)60(85)67(92)66(91)59(84)43(5)34-51(78)50(77)32-40(2)24-22-23-26-45(72)35-44(71)25-19-17-18-20-27-46(73)39-70/h6,19,21-22,24-25,28,33,40,43,45-70,72-92H,1,4,7-18,20,23,26-27,29-32,34-39H2,2-3,5H3
- InChI Key
- PHKNQVDTMGQQNM-UHFFFAOYSA-N
- SMILES
- O=C(C=CCCCCC(O)CO)CC(O)CCC=CC(C)CC(O)C(O)CC(C)C(O)C(O)C(O)C(O)C(O)CC(O)CC(=CC(O)C(O)C1OC(CC(O)C1O)C(O)CCC(=C)C(O)C(O)C2OC(C(O)C(O)C=CCCCCCCCCCCC=C)C(O)C(O)C2)C
- CAS
- SuperClass
- Organic oxygen compounds
- Class
- Organooxygen compounds
- SubClass
- Carbohydrates and carbohydrate conjugates
- Source
- CNP0156115
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 94 | Ring Count | 2 |
| Heteroatom Count | 25 | Rotatable Bond Count | 51 |
| Hydrogen Bond Acceptor Count | 25 | Hydrogen Bond Donor Count | 22 |
| Topological Polar Surface Area | 480.59 Å2 | LogP | 2.491 |
| LogS | -1.217 | LogD | 2.305 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 1.0 | Pgp substrate | 0.036 |
| HIA | 0.0 | F20 % | 0.03 |
| F30 % | 0.0 | Caco-2 | -6.229 |
| MDCK | -7.227 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.0 | PPB | 73.811 |
| VD | -0.417 | Fu | 1.428 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.17 |
| CYP2A6 substrate | 0.074 | CYP2B6 substrate | 0.088 |
| CYP2C19 inhibitor | 0.0 | CYP2C19 substrate | 0.126 |
| CYP2C8 substrate | 0.077 | CYP2C9 inhibitor | 0.0 |
| CYP2C9 substrate | 0.013 | CYP2D6 inhibitor | 0.0 |
| CYP2D6 substrate | 0.079 | CYP2E1 substrate | 0.322 |
| CYP3A4 inhibitor | 0.0 | CYP3A4 substrate | 0.002 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.115 | CL | 1.781 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.072 | Hepatotoxicity | 0.01 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.0 |
| FDAMDD | 0.001 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.0 | Eye Corrosion | 0.0 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.0 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -2.165 | IGC50 | 5.019 |
| LC50FM | 2.534 | LC50DM | 4.985 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.053 | NR-AR-LBD | 0.134 |
| NR-AhR | 0.0 | NR-Aromatase | 0.014 |
| NR-ER | 0.246 | NR-ER-LBD | 0.916 |
| NR-PPAR-gamma | 0.556 | SR-ARE | 0.0 |
| SR-ATAD5 | 0.108 | SR-HSE | 0.455 |
| SR-MMP | 0.315 | SR-p53 | 0.01 |
Similar covalent inhibitors
No similar covalent inhibitors found for this compound.
Similar covalent drugs
No similar covalent drugs found for this compound.