Alternariol monomethyl ether
PubChem CID: 5360741
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| Compound Synonyms | Alternariol monomethyl ether, 23452-05-3, Djalonensone, 26894-49-5, Alternariol-9-methyl ether, Alternariol monomethylether, Alternariol methyl ether, 3,7-Dihydroxy-9-methoxy-1-methyl-6H-benzo[c]chromen-6-one, alternariol 5-O-methyl ether, alternariol 9-methyl ether, CCRIS 2898, 3,7-dihydroxy-9-methoxy-1-methylbenzo[c]chromen-6-one, BRN 0253553, Y79STA800H, 3,7-Dihydroxy-9-methoxy-1-methyl-6H-dibenzo(b,d)pyran-6-one, 6H-DIBENZO(b,d)PYRAN-6-ONE, 3,7-DIHYDROXY-9-METHOXY-1-METHYL-, CHEMBL483526, CHEBI:141315, DTXSID30178004, 5-18-04-00517 (Beilstein Handbook Reference), NSC638262, Alternariol monomethyl ether from Alternaria alternata (tenuis), 6H-Dibenzo[b,d]pyran-6-one, 3,7-dihydroxy-9-methoxy-1-methyl-, 2-Biphenylcarboxylic acid, 2',3',4'-trihydroxy-5-methoxy-6'-methyl-, delta-lactone, alternariolmonomethylether, 3,7-dihydroxy-9-methoxy-1-methylbenzo(c)chromen-6-one, UNII-Y79STA800H, 3,7-Dihydroxy-9-methoxy-1-methyl-6H-benzo(c)chromen-6-one, 3,7-Dihydroxy-9-methoxy-1-methyl-6H-dibenzo[b,d]pyran-6-one, MFCD00058532, Alternariol methylether, Alternariol-methylether, alternariol5-O-methylether, 6H-Dibenzo[b,d]pyran-6-one, 3,7(3,9 or 7,9)-dihydroxy-9(7 or 3)-methoxy-1-methyl-, Alternariol 9-O-methyl ether, MLS004711973, MEGxm0_000058, Alternariol monomethyl ether/AME, DTXCID20100495, MSK7257, LCSDQFNUYFTXMT-UHFFFAOYSA-N, BDBM50276157, MSK7257-100M, AKOS027295171, BS-1261, CS-W014579, FA17331, HY-W013863, NSC-638262, 2-Biphenylcarboxylic acid, 2',3',4'-trihydroxy-5-methoxy-6'-methyl-, delta-lactone (6CI), Alternariol monomethyl ether (9methoxy), Alternariol monomethyl ether, Djalonensone, DA-50364, FA167723, SMR003474896, NS00018324, Alternariol-9-methyl ether, analytical standard, G76940, Q27294342, 3,7-dihydroxy-9-methoxy-1-methyl-benzo[c]chromen-6-one, 3,7-Dihydroxy-9-methoxy-1-methyl-6H-benzo[c]chromen-6-one #, Alternariol monomethyl ether (9methoxy) solution in Methanol, 100ug/mL, 3,7(3,9or 7,9)-dihydroxy-9(7 or 3)-methoxy-1-methyl-6H-dibenzo[b,d]pyran-6-one, 636-657-0 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 384.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O60285, O14965, Q96GD4, P15056, P24941, P24385, P41279, P00533, P54760, P04626, Q05397, P31749, P08069, P12931, P35968, P35916, P36888, P06213, P09619, P53350, P68400, O00444, Q02763, P08581, n.a., P21397 |
| Iupac Name | 3,7-dihydroxy-9-methoxy-1-methylbenzo[c]chromen-6-one |
| Prediction Hob | 1.0 |
| Target Id | NPT261 |
| Xlogp | 3.2 |
| Molecular Formula | C15H12O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LCSDQFNUYFTXMT-UHFFFAOYSA-N |
| Fcsp3 | 0.1333333333333333 |
| Logs | -3.62 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.039 |
| Compound Name | Alternariol monomethyl ether |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 272.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 272.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 272.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.2983872 |
| Inchi | InChI=1S/C15H12O5/c1-7-3-8(16)4-12-13(7)10-5-9(19-2)6-11(17)14(10)15(18)20-12/h3-6,16-17H,1-2H3 |
| Smiles | CC1=CC(=CC2=C1C3=C(C(=CC(=C3)OC)O)C(=O)O2)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Abies Grandis (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Citrus Reticulate (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Inula Helenium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Maytenus Mossambicensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Pinellia Pedatisecta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all