(3R)-8-Hydroxy-3-methyl-3,4-dihydro-1H-2-benzopyran-1-one
PubChem CID: 114679
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| Compound Synonyms | Mellein, 480-33-1, (-)-Mellein, (3R)-8-Hydroxy-3-methyl-3,4-dihydro-1H-2-benzopyran-1-one, (R)-mellein, (3R)-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one, Y30Y67M5SV, 1H-2-Benzopyran-1-one, 3,4-dihydro-8-hydroxy-3-methyl-, (3R)-, 1H-2-Benzopyran-1-one, 3,4-dihydro-8-hydroxy-3-methyl-, (R)-, UNII-Y30Y67M5SV, (-)-(R)-MELLEIN, CHEMBL499303, (R)-3,4-Dihydro-8-hydroxy-3-methyl-1H-2-benzopyran-1-one, (R)-Mellein, SCHEMBL13925629, KWILGNNWGSNMPA-ZCFIWIBFSA-N, HY-N3300, BDBM50524013, AKOS025295360, (R)-8-Hydroxy-3-methylisochroman-1-one, DA-69002, 1ST162841, CS-0023847, EN300-8234474, 3,4-dihydro-8-hydroxy-3-methyl-(r)-1h-2-benzopyran-1-one, 8-Hydroxy-3-methyl-3,4-dihydro-1H-isochromen-1-one, (R)-, (R)-(-)-8-Hydroxy-3-methyl-3,4-dihydro-lH-2-benzopyran-l-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCCCC12 |
| Np Classifier Class | Isocoumarins |
| Deep Smiles | C[C@@H]Ccccccc6C=O)O%10)))O |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Benzopyrans |
| Description | Mellein, also known as (R)-mellein, is a member of the class of compounds known as 2-benzopyrans. 2-benzopyrans are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position. Mellein is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Mellein can be found in cocoa powder, which makes mellein a potential biomarker for the consumption of this food product. Mellein is a dihydroisocoumarin, a phenolic compound produced by Aspergillus ochraceus . |
| Scaffold Graph Node Level | OC1OCCC2CCCCC21 |
| Classyfire Subclass | 2-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 214.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P21397, P27338 |
| Iupac Name | (3R)-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT261, NPT582 |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H10O3 |
| Scaffold Graph Node Bond Level | O=C1OCCc2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KWILGNNWGSNMPA-ZCFIWIBFSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3 |
| Logs | -2.299 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.762 |
| Synonyms | (-)-Mellein, (3R)-8-Hydroxy-3-methyl-3,4-dihydro-1H-2-benzopyran-1-one, 3,4-Dihydro-8-hydroxy-3-methyl-1H-2-benzopyran-1-one, 3,4-Dihydro-8-hydroxy-3-methyl-isocoumarin, 8-Hydroxy-3-methyl-3,4-dihydro-1H-isochromen-1-one, Antibiotic AO-2, Antibiotic BV-1, Ochracin, (-)-mellein, mellein,(-)- |
| Esol Class | Soluble |
| Functional Groups | cC(=O)OC, cO |
| Compound Name | (3R)-8-Hydroxy-3-methyl-3,4-dihydro-1H-2-benzopyran-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 178.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 178.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 178.18 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.823497861538461 |
| Inchi | InChI=1S/C10H10O3/c1-6-5-7-3-2-4-8(11)9(7)10(12)13-6/h2-4,6,11H,5H2,1H3/t6-/m1/s1 |
| Smiles | C[C@@H]1CC2=C(C(=CC=C2)O)C(=O)O1 |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Achlys Triphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Albizia Procera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Artemisia Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Artemisia Porrecta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Aster Bellidiastrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Bulbophyllum Protractum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Bursera Tonkinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Calystegia Pubescens (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Cypripedium Calceolus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Diospyros Glaucifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Dolomiaea Souliei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Eucalyptus Camaldulensis (Plant) Rel Props:Source_db:npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Fagraea Fragrans (Plant) Rel Props:Source_db:npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Garcinia Mangostana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Halimodendron Halodendron (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Hortonia Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Lactuca Laciniata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Lampranthus Sociorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Lonicera Hypoleuca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Nauclea Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Nicotiana Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Perymenium Mendezii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Phonus Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Picea Glauca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Prunus Serrulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Senecio Vellereus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Serpocaulon Triseriale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Tarchonanthus Camphoratus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Theobroma Cacao (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Wibelia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all