Isoeugenitol
PubChem CID: 5318562
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| Compound Synonyms | Isoeugenitol, 479-06-1, 5,7-dihydroxy-2,8-dimethylchromone, 5,7-dihydroxy-2,8-dimethyl-4H-chromen-4-one, KBio1_001073, Spectrum_000601, 5,7-dihydroxy-2,8-dimethylchromen-4-one, SpecPlus_000033, Spectrum2_000569, Spectrum3_000687, Spectrum4_001501, Spectrum5_000261, BSPBio_002413, KBioGR_002161, KBioSS_001081, SPECTRUM200449, DivK1c_006129, SPBio_000358, CHEMBL1371435, SCHEMBL18517012, CHEBI:92103, KBio2_001081, KBio2_003649, KBio2_006217, KBio3_001633, DTXSID601318026, CCG-38735, SDCCGMLS-0066885.P001, NCGC00095479-01, NCGC00095479-02, NCGC00178664-01, 5,7-dihydroxy-2,8-dimethyl-1-benzopyran-4-one, BRD-K05737787-001-02-2, Q27163895 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCCCC12 |
| Np Classifier Class | Chromones |
| Deep Smiles | Cccc=O)cco6)cC)ccc6O)))O |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1CCOC2CCCCC12 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 310.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P10636, O97447, P04637, P08684, P11473, Q9NUW8, Q9NPD5, Q9Y6L6, P27695 |
| Iupac Name | 5,7-dihydroxy-2,8-dimethylchromen-4-one |
| Prediction Hob | 1.0 |
| Class | Benzopyrans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT51, NPT539, NPT109 |
| Xlogp | 2.1 |
| 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 | XSSGQRFNGHRFBC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1818181818181818 |
| Logs | -2.712 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | 1.602 |
| Synonyms | 5,7-Dihydroxy-2,8-dimethylchromone, 5-Benzyl-5-(3-pyridinyl)-2,4-imidazolidinedione, 5-BENZYL-5-(3-pyridyl)hydantoin, 2,8-dimethyl-5,7-dihydroxychromone(isoeugenitol), isoeugenitol, isoeugenitol (2,8-dimethyl-5,7-dihydroxy-chromone) |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, coc |
| Compound Name | Isoeugenitol |
| 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 | -2.4496547333333334 |
| Inchi | InChI=1S/C11H10O4/c1-5-3-8(13)10-9(14)4-7(12)6(2)11(10)15-5/h3-4,12,14H,1-2H3 |
| Smiles | CC1=CC(=O)C2=C(C=C(C(=C2O1)C)O)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 Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Artemisia Jacutica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Avrainvillea Rawsonii (Plant) Rel Props:Source_db: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 Cassia Jahnii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Damnacanthus Major (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Dianella Ensifolia (Plant) Rel Props:Reference:ISBN:9788185042114 - 9. Outgoing r'ship
FOUND_INto/from Eugenia Caryopyhllata (Plant) Rel Props:Source_db:npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Piper Attenuatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Rubus Sanctus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Stauntonia Hexaphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Strychnos Triplinervia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all