Meconin
PubChem CID: 68437
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| Compound Synonyms | Meconin, 569-31-3, 6,7-dimethoxyisobenzofuran-1(3H)-one, Opianyl, MECONINE, 6,7-Dimethoxy-3H-1-isobenzofuranone, 6,7-Dimethoxyphthalide, Meconic lactone, Mekonin, 6,7-dimethoxy-3H-2-benzofuran-1-one, 6,7-Dimethoxy-2-benzofuran-1(3H)-one, 6,7-Dimethoxy-1(3H)-isobenzofuranone, NSC 35547, Maconine, 1(3H)-Isobenzofuranone, 6,7-dimethoxy-, MFCD00219354, 6,7-dimethoxy-1,3-dihydro-2-benzofuran-1-one, MK5R222CG0, MECONIN [MI], EINECS 209-311-8, NSC-35547, DTXSID60205433, NSC35547, Meconin (1.0 mg/mL in Chloroform), 6,7-dimethoxy-3H-isobenzofuran-1-one, UNII-MK5R222CG0, Meconine (Standard), Phthalide,7-dimethoxy-, 6,7-Dimethoxy-Phthalide, ChemDiv1_018723, Phthalide, 6,7-dimethoxy-, MLS001049120, DivK1c_003507, SCHEMBL698750, CHEMBL1333869, HMS640D01, DTXCID60127924, CHEBI:173937, HMS2267N03, 6,7-dimethoxy 3H-isobenzofuranone, BCP16837, HY-W019151R, AC2115, STL561453, 1(3H)-Isobenzofuranone,7-dimethoxy-, AKOS001376922, 6,7-dimethoxy-3H-2-benzouran-1-one, HY-W019151, CDS1_002467, 6,7-dimethoxyisobenzofuran-1 (3H)-one, NCGC00246213-01, AC-25607, CS-11421, SMR000386950, SY020123, 6,7-dimethoxy-isobenzo-furan-1 (3H)-one, DB-072220, CS-0028244, NS00007888, 6 pound not7-Dimethoxy-3H-1-isobenzofuranone, EN300-7371095, AE-641/30608025, SR-01000388929, SR-01000388929-1, Q27284078, Z234875088, 209-311-8 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC12 |
| Np Classifier Class | Phthalide derivatives |
| Deep Smiles | COccOC))cccc6C=O)OC5 |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Isocoumarans |
| Scaffold Graph Node Level | OC1OCC2CCCCC21 |
| Classyfire Subclass | Isobenzofuranones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 228.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P02545, B2RXH2, Q96KQ7, O95149, Q9UNA4, P63092, P37840 |
| Iupac Name | 6,7-dimethoxy-3H-2-benzofuran-1-one |
| Prediction Hob | 1.0 |
| Class | Isocoumarans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT483, NPT48 |
| Xlogp | 1.3 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Isobenzofuranones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H10O4 |
| Scaffold Graph Node Bond Level | O=C1OCc2ccccc21 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ORFFGRQMMWVHIB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3 |
| Logs | -2.171 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 1.36 |
| Synonyms | 6,7-Dimethoxy-1(3H)-isobenzofuranone, 6,7-Dimethoxy-2-benzofuran-1(3H)-one, 6,7-Dimethoxy-3H-isobenzofuran-1-one, 6,7-Dimethoxy-phthalide, 6,7-Dimethoxyphthalide, Maconine, Meconic lactone, Meconin, Mekonin, Opianyl, meconin, meconine |
| Esol Class | Soluble |
| Functional Groups | cC(=O)OC, cOC |
| Compound Name | Meconin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 194.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 194.058 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 194.18 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.041796057142857 |
| Inchi | InChI=1S/C10H10O4/c1-12-7-4-3-6-5-14-10(11)8(6)9(7)13-2/h3-4H,5H2,1-2H3 |
| Smiles | COC1=C(C2=C(COC2=O)C=C1)OC |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Phthalides |
| Np Classifier Superclass | Cyclic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Microstigma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Chrozophora Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Papaver Commutatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Papaver Sommiferum (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all