(R)-Meranzin
PubChem CID: 3819217
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| Compound Synonyms | (R)-Meranzin, 489-53-2, 8-[(3,3-dimethyloxiran-2-yl)methyl]-7-methoxychromen-2-one, 8-[(3,3-dimethyloxiran-2-yl)methyl]-7-methoxy-2H-chromen-2-one, 8-((3,3-dimethyloxiran-2-yl)methyl)-7-methoxy-2H-chromen-2-one, 2H-1-Benzopyran-2-one,8-[(3,3-dimethyl-2-oxiranyl)methyl]-7-methoxy-, CHEMBL52267, 8-[[(2S)-3,3-Dimethyl-2-oxiranyl]methyl]-7-methoxy-2H-1-benzopyran-2-one, (-)-Meranzin, CHEBI:174412, NP106, STL564454, AKOS030488681 |
|---|---|
| Topological Polar Surface Area | 48.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Description | (r)-meranzin belongs to coumarins and derivatives class of compounds. Those are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one) (r)-meranzin is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). (r)-meranzin can be found in citrus, which makes (r)-meranzin a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 401.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-[(3,3-dimethyloxiran-2-yl)methyl]-7-methoxychromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C15H16O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LSZONYLDFHGRDP-UHFFFAOYSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.072 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.555 |
| Synonyms | 8-[(3,3-Dimethyloxiranyl)methyl]-7-methoxy-2H-1-benzopyran-2-one, 9CI, Aurapten?, Merancin, Merangin, Meranzin, Osthole oxide |
| Compound Name | (R)-Meranzin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 260.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 260.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 260.279 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.124065484210526 |
| Inchi | InChI=1S/C15H16O4/c1-15(2)12(19-15)8-10-11(17-3)6-4-9-5-7-13(16)18-14(9)10/h4-7,12H,8H2,1-3H3 |
| Smiles | CC1(C(O1)CC2=C(C=CC3=C2OC(=O)C=C3)OC)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Citrus Maxima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Citrus Medica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Citrus Natsudaidai (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Citrus Wilsonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Mentha Piperita (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Source_db:npass_chem_all