Farrerol
PubChem CID: 91144
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| Compound Synonyms | Farrerol, 24211-30-1, 5,7-Dihydroxy-2-(4-hydroxyphenyl)-6,8-dimethylchroman-4-one, 6,8-DIMETHYL-4',5,7-TRIHYDROXYFLAVANONE, 5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one, 95403-16-0, Cyrtopterinetin, Farrerol,(S), (+/-)-4',5,7-Trihydroxy-6,8-dimethyl-flavanone, (+/-)-Farrerol, rac-2,3-Dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-dimethyl-4H-1-Benzopyran-4-one, EINECS 246-080-2, SCHEMBL928045, MEGxp0_000361, CHEMBL1224582, VDA40316, LMPK12140302, AKOS015902047, FC65716, AS-64346, 6,8-dimethyl-5,7,4'-trihydroxyflavanone, DB-050209, NS00051046, 6,8-Dimethyl-4',5,7-trihydroxyflavanone, Farrerol, 2,3-Dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-4H-1-benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavanones |
| Deep Smiles | Occcccc6))CCC=O)ccO6)cC)ccc6O))C))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | Flavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 417.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H16O5 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccccc2)Oc2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DYHOLQACRGJEHX-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2352941176470588 |
| Logs | -3.571 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.285 |
| Synonyms | farrerol |
| Esol Class | Moderately soluble |
| Functional Groups | cC(C)=O, cO, cOC |
| Compound Name | Farrerol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 300.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 300.3 |
| 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 | -4.0051583636363635 |
| Inchi | InChI=1S/C17H16O5/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(22-17)10-3-5-11(18)6-4-10/h3-6,13,18,20-21H,7H2,1-2H3 |
| Smiles | CC1=C(C(=C2C(=C1O)C(=O)CC(O2)C3=CC=C(C=C3)O)C)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 Firmiana Simplex (Plant) Rel Props:Reference:ISBN:9788172363093 - 2. Outgoing r'ship
FOUND_INto/from Rhododendron Dauricum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all