Alternariol
PubChem CID: 5359485
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| Compound Synonyms | Alternariol, 641-38-3, 3,7,9-Trihydroxy-1-methyl-6H-benzo[c]chromen-6-one, CCRIS 6734, 3,7,9-Trihydroxy-1-methyl-6H-dibenzo[b,d]pyran-6-one, CHEBI:64983, 3,7,9-trihydroxy-1-methylbenzo[c]chromen-6-one, UNII-KN9L4260JW, BRN 0244839, KN9L4260JW, Alternariol from Alternaria sp., AOH, 6H-DIBENZO(b,d)PYRAN-6-ONE, 1-METHYL-3,7,9-TRIHYDROXY-, DTXSID80214305, 3,4,4'-Trihydroxy-6'-methyl-2-biphenylcarboxylic acid, gamma lactone, 5-18-04-00516 (Beilstein Handbook Reference), NSC638263, 6H-Dibenzo[b,d]pyran-6-one, 3,7,9-trihydroxy-1-methyl-, 3,4',5-Trihydroxy-6'-methyldibenzo-a-pyrone, 3,4',5-trihydroxy-6'-methyldibenzo-alpha-pyrone, 1-Methyl-3,7,9-trihydroxy-6H-Dibenzo(b,D)pyran-6-one, 3,7,9-Trihydroxy-1-methyl-6H-dibenzo(b,d)pyran-6-one, Alternariol 3,4',5-Trihydroxy-6'-methyl-dibenzo[a]pyrone, 3,7,9-Trihydroxy-1-methyl-6H-dibenzo[b,D]pyran-6-one, 9CI, 3,4,4'-trihydroxy-6'-methyl-2-biphenylcarboxylic acid gamma-lactone, 3,7,9-trihydroxy-1-methylbenzo(c)chromen-6-one, 3,7,9-Trihydroxy-1-methyl-6H-benzo(c)chromen-6-one, 6H-Dibenzo(b,d)pyran-6-one, 3,7,9-trihydroxy-1-methyl-, Alternariol 3,4',5-Trihydroxy-6'-methyl-dibenzo(a)pyrone, 3,7,9-Trihydroxy-1-methyl-6H-dibenzo(b,D)pyran-6-one, 9CI, Alternariol/AOH, Alternariol (6CI,7CI), 3,7,9-Trihydroxy-1-methyl-6H-dibenzo[b,d]pyran-6-one, NSC 638263, MFCD00133068, CHEMBL519982, MEGxm0_000137, SCHEMBL1096830, Alternariol, analytical standard, ACon0_000598, ACon1_001301, DTXCID40136796, MSK7256, HY-N6714, BDBM50479267, MSK7256-100A, MSK7256-100M, AKOS015916292, CS-W020863, FA17330, NSC-638263, Alternariol from Alternaria sp., ~96%, NCGC00180653-01, DA-70737, LS-14270, NCI60_012751, Alternariol solution in Methanol, 100ug/mL, NS00015374, Alternariol solution in Acetonitrile, 100ug/mL, F85636, 3,4',5-Trihydroxy-6'-methyldibenzo-I+--pyrone, 3,7,9-trihydroxy-1-methyl-benzo[c]chromen-6-one, Q410677, BRD-K62196712-001-01-3, 3,7,9-Trihydroxy-1-methyl-6H-benzo[c]chromen-6-one #, 3,4,4'-Trihydroxy-6'-methyl-2-biphenylcarboxylate g-lactone, 3,4,4'-Trihydroxy-6'-methyl-2-biphenylcarboxylate I3-lactone, 3,4,4'-Trihydroxy-6'-methyl-2-biphenylcarboxylate gamma-lactone, 3,4,4'-Trihydroxy-6'-methyl-2-biphenylcarboxylic acid g-lactone, 3,4,4'-Trihydroxy-6'-methyl-2-biphenylcarboxylic acid I3-lactone, 636-339-1 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 371.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P31749, O60285, O14965, Q96GD4, P15056, P24941, P24385, P41279, P00533, P54760, P04626, Q05397, P08069, P12931, P35968, P35916, P36888, P06213, P08581, P09619, P53350, P68400, O00444, Q02763, n.a. |
| Iupac Name | 3,7,9-trihydroxy-1-methylbenzo[c]chromen-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C14H10O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CEBXXEKPIIDJHL-UHFFFAOYSA-N |
| Fcsp3 | 0.0714285714285714 |
| Logs | -3.378 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.739 |
| Compound Name | Alternariol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 258.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 258.053 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 258.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.1030829578947365 |
| Inchi | InChI=1S/C14H10O5/c1-6-2-7(15)5-11-12(6)9-3-8(16)4-10(17)13(9)14(18)19-11/h2-5,15-17H,1H3 |
| Smiles | CC1=CC(=CC2=C1C3=C(C(=CC(=C3)O)O)C(=O)O2)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Citrus Reticulate (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Equisetum Hyemale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:npass_chem_all