Oroselol
PubChem CID: 160600
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| Compound Synonyms | Oroselol, 1891-25-4, 8-(2-hydroxypropan-2-yl)furo[2,3-h]chromen-2-one, ZAL9QWX7F8, 2H-Furo(2,3-h)-1-benzopyran-2-one, 8-(1-hydroxy-1-methylethyl)-, 8-(2-HYDROXYPROPAN-2-YL)-2H-FURO[2,3-H]CHROMEN-2-ONE, 2H-Furo[2,3-h]-1-benzopyran-2-one, 8-(1-hydroxy-1-methylethyl)-, 5'-(1-HYDROXY-1-METHYLETHYL)ANGELICIN, 8-(1-HYDROXY-1-METHYLETHYL)-2H-FURO(2,3-H)-1-BENZOPYRAN-2-ONE, 5-BENZOFURANACRYLIC ACID, 4-HYDROXY-2-(1-HYDROXY-1-METHYLETHYL)-, .DELTA.-LACTONE, 8-(2-hydroxypropan-2-yl)furo(2,3-h)chromen-2-one, UNII-ZAL9QWX7F8, DTXSID10940423, AKOS030536206, FS-8140, XO163797, HY-148937, CS-0645601, G89036, 8-(2-Hydroxypropan-2-yl)-2H-furo[2,3-h][1]benzopyran-2-one, NCGC00385867-01!8-(2-hydroxypropan-2-yl)furo[2,3-h]chromen-2-one, 5-BENZOFURANACRYLIC ACID, 4-HYDROXY-2-(1-HYDROXY-1-METHYLETHYL)-, DELTA-LACTONE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 59.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC3CCCC3C2C1 |
| Np Classifier Class | Furocoumarins, Simple coumarins |
| Deep Smiles | O=ccccco6)cccoc5cc9))))CO)C)C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCC3OCCC3C2O1 |
| Classyfire Subclass | Furanocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 387.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-(2-hydroxypropan-2-yl)furo[2,3-h]chromen-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H12O4 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccc3occc3c2o1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KDJVHSVOXOZBDR-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2142857142857142 |
| Logs | -3.119 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.339 |
| Synonyms | oroselol |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, coc |
| Compound Name | Oroselol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 244.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 244.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 244.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.049569644444444 |
| Inchi | InChI=1S/C14H12O4/c1-14(2,16)11-7-9-10(17-11)5-3-8-4-6-12(15)18-13(8)9/h3-7,16H,1-2H3 |
| Smiles | CC(C)(C1=CC2=C(O1)C=CC3=C2OC(=O)C=C3)O |
| Nring | 3.0 |
| 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 Erythrina Poeppigiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Humulus Scandens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Kopsia Albiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Nardostachys Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Ribes Sanguineum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Scirpus Tuberosus (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Selinum Vaginatum (Plant) Rel Props:Reference:ISBN:9780387706375 - 8. Outgoing r'ship
FOUND_INto/from Stachys Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Tagetes Lucida (Plant) Rel Props:Source_db:npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansi (Plant) Rel Props:Reference:ISBN:9788171360536