Eugenin
PubChem CID: 10189
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| Compound Synonyms | Eugenin, 480-34-2, 5-Hydroxy-7-methoxy-2-methyl-4H-chromen-4-one, 5-HYDROXY-7-METHOXY-2-METHYLCHROMONE, 5-Hydroxy-7-methoxy-2-methyl-4H-1-benzopyran-4-one, 5-hydroxy-7-methoxy-2-methylchromen-4-one, 5-Hydroxy-7-methoxy-2-methylchrone, CHEBI:67374, E8D279U89S, 4H-1-Benzopyran-4-one, 5-hydroxy-7-methoxy-2-methyl-, Chromone, 5-hydroxy-7-methoxy-2-methyl-, CHEMBL446974, DTXSID80197381, 2-Methyl-5-hydroxy-7-methoxychromone, 5-Hydroxy-7-methoxy-2-methyl-Chromone, 2-METHYL-7-METHOXY-5-HYDROXYCHROMONE, MFCD03001454, UNII-E8D279U89S, SCHEMBL1860860, DTXCID90119872, CS-D0395, BDBM50338662, AKOS022506034, AS-30953, DA-73247, HY-33351, C20210, AN-970/40920732, 5-Hydroxy-7-methoxy-2-methyl-4H-chromen-4-one #, Q5408256 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCCCC12 |
| Np Classifier Class | Chromones |
| Deep Smiles | COcccO)ccc6)occc6=O)))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Benzopyrans |
| Description | Constituent of Eugenia aromatica (clove). Eugenin is found in many foods, some of which are wild carrot, carrot, herbs and spices, and java plum. |
| Scaffold Graph Node Level | OC1CCOC2CCCCC12 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 297.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P23219, P35354 |
| Iupac Name | 5-hydroxy-7-methoxy-2-methylchromen-4-one |
| Prediction Hob | 1.0 |
| Class | Benzopyrans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT30, NPT31 |
| Xlogp | 1.2 |
| Superclass | Organoheterocyclic compounds |
| Subclass | 1-benzopyrans |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H10O4 |
| Scaffold Graph Node Bond Level | O=c1ccoc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SUTUBQHKZRNZRA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1818181818181818 |
| Logs | -2.493 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 2.053 |
| Synonyms | 4H-1-Benzopyran-4-one, 5-hydroxy-7-methoxy-2-methyl-, 5-Hydroxy-7-methoxy-2-methyl-4H-1-benzopyran-4-one, 5-hydroxy-7-methoxy-2-methyl-4H-chromen-4-one, 5-Hydroxy-7-methoxy-2-methyl-chromone, 5-Hydroxy-7-methoxy-2-methylchromen-4-one, 5-Hydroxy-7-methoxy-2-methylchromone, 5-Hydroxy-7-methoxy-2-methylchrone, Chromone, 5-hydroxy-7-methoxy-2-methyl-, Eugenin, 2-Methyl-5-hydroxy-7-methoxychromone, 5-Hydroxy-7-methoxy-2-methyl-4H-chromen-4-one, 2-methyl-5-hydroxy-7-methoxychromone(eugenine), eugenin, eugenine, eugenine(2-methyl-5-hydroxy-7-methoxy chromone) |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Eugenin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 206.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 206.058 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 206.19 |
| 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 | -2.364754733333333 |
| Inchi | InChI=1S/C11H10O4/c1-6-3-8(12)11-9(13)4-7(14-2)5-10(11)15-6/h3-5,13H,1-2H3 |
| Smiles | CC1=CC(=O)C2=C(C=C(C=C2O1)OC)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Chromones |
| Np Classifier Superclass | Chromanes |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Sajanense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Jacutica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Avrainvillea Rawsonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Baeckea Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Bersama Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Bupleurum Scorzonerifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Cassia Jahnii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Crossosoma Bigelovii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Damnacanthus Major (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:fooddb_chem_all - 11. Outgoing r'ship
FOUND_INto/from Daucus Sativus (Plant) Rel Props:Reference:ISBN:9788172362300 - 12. Outgoing r'ship
FOUND_INto/from Eugenia Jambolana (Plant) Rel Props:Source_db:fooddb_chem_all - 13. Outgoing r'ship
FOUND_INto/from Peucedanum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Piper Attenuatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Pisonia Aculeata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Rubus Sanctus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Stauntonia Hexaphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Strychnos Triplinervia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Syzygium Cumini (Plant) Rel Props:Reference:ISBN:9780387706375