Farinosin
PubChem CID: 442240
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| Compound Synonyms | Farinosin, 33299-79-5, (3R,3aS,4aR,8aS,9aR)-3-hydroxy-3,8a-dimethyl-5-methylidene-4,4a,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2,6-dione, C09450, CHEBI:4977, DTXSID40954932, Q27106604, 3-Hydroxy-3,8a-dimethyl-5-methylidene-3a,4a,5,8a,9,9a-hexahydronaphtho[2,3-b]furan-2,6(3H,4H)-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC3CCC(C)C(C)C3CC2C1 |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | O=CC=C[C@][C@H]C6=C))C[C@H][C@@H]C6)OC=O)[C@]5C)O))))))))C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)CCC2CC3OC(O)CC3CC21 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 520.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3R,3aS,4aR,8aS,9aR)-3-hydroxy-3,8a-dimethyl-5-methylidene-4,4a,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2,6-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H18O4 |
| Scaffold Graph Node Bond Level | C=C1C(=O)C=CC2CC3OC(=O)CC3CC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CYMAWWCMMZZOTB-KJMJJSJTSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6 |
| Logs | -3.656 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.139 |
| Synonyms | farinosin |
| Esol Class | Soluble |
| Functional Groups | C=C1CCC=CC1=O, CO, COC(C)=O |
| Compound Name | Farinosin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 262.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 262.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.4994909999999995 |
| Inchi | InChI=1S/C15H18O4/c1-8-9-6-10-12(19-13(17)15(10,3)18)7-14(9,2)5-4-11(8)16/h4-5,9-10,12,18H,1,6-7H2,2-3H3/t9-,10-,12+,14+,15+/m0/s1 |
| Smiles | C[C@@]12C[C@@H]3[C@H](C[C@H]1C(=C)C(=O)C=C2)[C@@](C(=O)O3)(C)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Gaillardia Aristata (Plant) Rel Props:Reference:ISBN:9788185042053 - 2. Outgoing r'ship
FOUND_INto/from Myroxylon Pereirae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all