Oroselone
PubChem CID: 74477
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| Compound Synonyms | Oroselone, 1760-27-6, 8-prop-1-en-2-ylfuro[2,3-h]chromen-2-one, 2H-Furo(2,3-h)-1-benzopyran-2-one, 8-(1-methylethenyl)-, MXB3B7X85P, 8-(1-Methylethenyl)-2H-furo(2,3-h)-1-benzopyran-2-one, 8-(PROP-1-EN-2-YL)-2H-FURO[2,3-H]CHROMEN-2-ONE, Kvannin, 2H-FURO[2,3-H]-1-BENZOPYRAN-2-ONE, 8-(1-METHYLETHENYL)-, 8-(1-Methylethenyl)-2H-Furo[2,3-h]-1-benzopyran-2-one, 2H-Furo[2,3-h]-1-benzopyran-2-one, 8-isopropenyl-, HMS2270F06, 5'-Isopropenylangelicin, UNII-MXB3B7X85P, MLS002472935, CHEMBL1708543, EX-A8567F, DTXSID30170063, CHEBI:174165, FQCPXIJRWHRHIP-UHFFFAOYSA-N, 8-isopropenylfuro[2,3-h]chromen-2-one, NCGC00247455-01, SMR001397044, 8-prop-1-en-2-yluro[2,3-h]chromen-2-one, 8-Isopropenyl-2H-furo[2,3-H]chromen-2-one #, 8-Isopropenyl-2H-Furo[2,3-h]-1-benzopyran-2-one, 8-(1-Methylethenyl)-2H-furo[2,3-h]-1-benzopyran-2-one, 9CI |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 39.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC3CCCC3C2C1 |
| Np Classifier Class | Furocoumarins, Simple coumarins |
| Deep Smiles | O=ccccco6)cccoc5cc9))))C=C)C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Coumarins and derivatives |
| Description | Constituent of Angelica archangelica (angelica). Oroselone is found in fats and oils, herbs and spices, and green vegetables. |
| Scaffold Graph Node Level | OC1CCC2CCC3OCCC3C2O1 |
| Classyfire Subclass | Furanocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 385.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q96QE3, O75496, P17405, P37840 |
| Iupac Name | 8-prop-1-en-2-ylfuro[2,3-h]chromen-2-one |
| Prediction Hob | 1.0 |
| Class | Coumarins and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.7 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Furanocoumarins |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H10O3 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccc3occc3c2o1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FQCPXIJRWHRHIP-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0714285714285714 |
| Logs | -5.311 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 3.194 |
| Synonyms | 2H-Furo(2,3-h)-1-benzopyran-2-one, 8-(1-methylethenyl)-, 2H-Furo[2,3-h]-1-benzopyran-2-one, 8-(1-methylethenyl)-, 2H-Furo[2,3-h]-1-benzopyran-2-one, 8-isopropenyl-, 8-(1-Methylethenyl)-2H-furo(2,3-h)-1-benzopyran-2-one, 8-(1-Methylethenyl)-2H-furo[2,3-H]-1-benzopyran-2-one, 8-(1-Methylethenyl)-2H-furo[2,3-h]-1-benzopyran-2-one, 9CI, 8-Isopropenyl-2H-furo[2,3-H]-1-benzopyran-2-one, Kvannin, 8-(1-Methylethenyl)-2H-furo(2,3-H)-1-benzopyran-2-one, 8-(1-Methylethenyl)-2H-furo[2,3-H]-1-benzopyran-2-one, 9ci, oroselone |
| Esol Class | Soluble |
| Functional Groups | c=O, cC(=C)C, coc |
| Compound Name | Oroselone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 226.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 226.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 226.23 |
| 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 | -3.0403145529411764 |
| Inchi | InChI=1S/C14H10O3/c1-8(2)12-7-10-11(16-12)5-3-9-4-6-13(15)17-14(9)10/h3-7H,1H2,2H3 |
| Smiles | CC(=C)C1=CC2=C(O1)C=CC3=C2OC(=O)C=C3 |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Angular furanocoumarins |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Archangelica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cnidium Monnieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Erythrina Poeppigiana (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Nardostachys Jatamansi (Plant) Rel Props:Reference:ISBN:9788171360536 - 5. Outgoing r'ship
FOUND_INto/from Scirpus Tuberosus (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Tagetes Lucida (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Torilis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all