Homoeriodictyol
PubChem CID: 73635
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| Compound Synonyms | Homoeriodictyol, 446-71-9, (-)-Homoeriodictyol, Eriodictyonone, 5,7,4'-Trihydroxy-3'-methoxyflavanone, Eriodictyol 3'-methyl ether, UNII-EHE7H3705C, EHE7H3705C, CHEBI:74960, EINECS 207-173-3, HOMOERIODICTYOL [MI], 3'-Methoxy-5,7,4'-trihydroxyflavanone, (2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one, (S)-2,3-Dihydro-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-benzopyrone, 4H-1-Benzopyran-4-one,2,3-dihydro-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-, (2S)-, CHEMBL490170, DTXSID30196243, (S)-5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chroman-4-one, (2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one, (S)-homoeriodictyol, MFCD00270390, SCHEMBL39497, DTXCID40118734, HY-N8210, BDBM50325672, LMPK12140449, AKOS040760449, CCG-208391, FM65712, 4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-, (2S)-, NCGC00163565-01, MS-24355, 5,7,4''-Trihydroxy-3''-methoxyflavanone, CS-0140307, NS00031450, C09756, E88706, (.+/-.)-5,7,4'-Trihydroxy-3'-methoxyflavanone, Q3139901, (2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)chroman-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavanones |
| Deep Smiles | COcccccc6O))))[C@@H]CC=O)ccO6)cccc6O)))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 413.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | Q16678, P04798, P05177, P02791, O42275, P81908, Q60795 |
| Iupac Name | (2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT1604, NPT1603, NPT208 |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H14O6 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccccc2)Oc2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FTODBIPDTXRIGS-ZDUSSCGKSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1875 |
| Logs | -4.108 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.54 |
| Synonyms | homoeriodictyol |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O, cO, cOC |
| Compound Name | Homoeriodictyol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 302.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 302.28 |
| 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 | -3.6237847636363636 |
| Inchi | InChI=1S/C16H14O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-6,13,17-19H,7H2,1H3/t13-/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Campestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dalbergia Odorifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Epilobium Angustifolium (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/20058867 - 4. Outgoing r'ship
FOUND_INto/from Eriodictyon Californicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Viscum Album (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Viscum Coloratum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Zanthoxylum Budrunga (Plant) Rel Props:Reference:ISBN:9770972795006