(3R)-6,7-dimethoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one
PubChem CID: 5320010
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL1570261, SCHEMBL14400084, NCGC00016388-02, NCGC00142420-01 |
|---|---|
| Topological Polar Surface Area | 75.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 647.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P08684 |
| Iupac Name | (3R)-6,7-dimethoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one |
| Prediction Hob | 1.0 |
| Target Id | NPT109 |
| Xlogp | 2.7 |
| Molecular Formula | C22H23NO7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AKNNEGZIBPJZJG-QRWMCTBCSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -4.052 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.435 |
| Compound Name | (3R)-6,7-dimethoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 413.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 413.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 413.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.142541200000002 |
| Inchi | InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17?,18-/m1/s1 |
| Smiles | CN1CCC2=CC3=C(C(=C2C1[C@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Papaver Commutatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Papaver Sommiferum (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all