Rutaretin
PubChem CID: 44146779
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| Compound Synonyms | Rutaretin, 13895-92-6, (2S)-9-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one, 7H-Furo[3,2-g][1]benzopyran-7-one, 2,3-dihydro-9-hydroxy-2-(1-hydroxy-1-methylethyl)-, (2S)-, (-)-Racemol, (-)-Rutaretin, Racemol, DTXSID20930259, CHEBI:192323, HY-N1329, AKOS032948872, FS-9370, (S)-2,3-Dihydro-9-hydroxy-2-(1-hydroxy-1-methylethyl)-7H-furo(3,2-g)(1)benzopyran-7-one, 7H-Furo(3,2-g)(1)benzopyran-7-one, 2,3-dihydro-9-hydroxy-2-(1-hydroxy-1-methylethyl)-, (S)-, AC-37069, DA-57582, XR163802, CS-0016733, NS00094522, (2S)-9-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrouro[3,2-g]chromen-7-one, (2S)-9-HYDROXY-2-(2-HYDROXYPROPAN-2-YL)-2H,3H-FURO[3,2-G]CHROMEN-7-ONE, 9-Hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-7H-furo[3,2-g][1]benzopyran-7-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CC3CCCC3CC2C1 |
| Np Classifier Class | Furocoumarins |
| Deep Smiles | O=ccccco6)cO)ccc6)C[C@H]O5)CO)C)C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CC3CCOC3CC2O1 |
| Classyfire Subclass | Furanocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 416.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-9-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H14O5 |
| Scaffold Graph Node Bond Level | O=c1ccc2cc3c(cc2o1)OCC3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FVFQELHSZVFPDZ-VIFPVBQESA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3571428571428571 |
| Logs | -3.193 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.59 |
| Synonyms | rutaretin |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cOC, coc |
| Compound Name | Rutaretin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 262.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 262.26 |
| 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 | -1.707591884210526 |
| Inchi | InChI=1S/C14H14O5/c1-14(2,17)9-6-8-5-7-3-4-10(15)19-12(7)11(16)13(8)18-9/h3-5,9,16-17H,6H2,1-2H3/t9-/m0/s1 |
| Smiles | CC(C)([C@@H]1CC2=C(O1)C(=C3C(=C2)C=CC(=O)O3)O)O |
| Nring | 4.0 |
| 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 Angelica Decursiva (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042084; ISBN:9788185042138 - 3. Outgoing r'ship
FOUND_INto/from Atalantia Racemosa (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172362089; ISBN:9788185042138 - 4. Outgoing r'ship
FOUND_INto/from Cyclospermum Leptophyllum (Plant) Rel Props:Reference:ISBN:9788172360481 - 5. Outgoing r'ship
FOUND_INto/from Glehnia Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Peucedanum Praeruptorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Ruta Graveolens (Plant) Rel Props:Reference:ISBN:9788185042053