Isogosferol
PubChem CID: 148619
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| Compound Synonyms | Isogosferol, 53319-52-1, 9-(2-hydroxy-3-methylbut-3-enoxy)furo[3,2-g]chromen-7-one, Isogospherol, 9-((2-Hydroxy-3-methylbut-3-en-1-yl)oxy)-7H-furo[3,2-g]chromen-7-one, (+)-Isogospherol, starbld0006475, MEGxp0_000940, SCHEMBL2468855, CHEMBL5267763, RTUPRHIHXSAWDP-UHFFFAOYSA-, DTXSID40967926, 9-[[(2R)-2-Hydroxy-3-methyl-3-buten-1-yl]oxy]-7H-furo[3,2-g][1]benzopyran-7-one, (+)-Isogospherol, DCA31952, 9-((2-Hydroxy-3-methyl-3-butenyl)oxy)-7H-furo(3,2-g)(1)benzopyran-7-one, AKOS032948613, 7H-Furo(3,2-g)(1)benzopyran-7-one, 9-((2-hydroxy-3-methyl-3-butenyl)oxy)-, DA-64542, 9-[(2-Hydroxy-3-methylbut-3-en-1-yl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one, 9-[(2-HYDROXY-3-METHYLBUT-3-EN-1-YL)OXY]FURO[3,2-G]CHROMEN-7-ONE, InChI=1/C16H14O5/c1-9(2)12(17)8-20-16-14-11(5-6-19-14)7-10-3-4-13(18)21-15(10)16/h3-7,12,17H,1,8H2,2H3 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 68.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC3CCCC3CC2C1 |
| Np Classifier Class | Furocoumarins, Simple coumarins |
| Deep Smiles | O=ccccco6)cOCCC=C)C))O))))ccc6)cco5 |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CC3CCOC3CC2O1 |
| Classyfire Subclass | Furanocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 458.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-(2-hydroxy-3-methylbut-3-enoxy)furo[3,2-g]chromen-7-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H14O5 |
| Scaffold Graph Node Bond Level | O=c1ccc2cc3ccoc3cc2o1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RTUPRHIHXSAWDP-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1875 |
| Logs | -3.575 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.505 |
| Synonyms | isogosferol |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CO, c=O, cOC, coc |
| Compound Name | Isogosferol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 286.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 286.28 |
| 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 | -2.571349838095238 |
| Inchi | InChI=1S/C16H14O5/c1-9(2)12(17)8-20-16-14-11(5-6-19-14)7-10-3-4-13(18)21-15(10)16/h3-7,12,17H,1,8H2,2H3 |
| Smiles | CC(=C)C(COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)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 Angelica Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Clausena Anisata (Plant) Rel Props:Reference:ISBN:9788172362133 - 3. Outgoing r'ship
FOUND_INto/from Cnidium Monnieri (Plant) Rel Props:Reference:ISBN:9788172362133 - 4. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Aspera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Pleurospermum Rivulorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all