5,8a-dimethyl-3-methylidene-2H,3H,3aH,4H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one
PubChem CID: 315677
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| Compound Synonyms | 5,8a-dimethyl-3-methylidene-2H,3H,3aH,4H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one, 1-Deoxyivangustin, NSC241225, DIPLOPHYLLIN, DIPLOPHYLLIN, ENT, NSC246451, NSC-241225, NSC-246451, 5,8a-dimethyl-3-methylidene-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one, 5,8a-dimethyl-3-methylene-3a,4,6,7,8,8a,9,9a-octahydro-3h-naphtho[2,3-b]furan-2-one, [3aR-(3aalpha,8abeta,9aalpha)]-3a,4,6,7,8,8a,9,9a-Octahydro-5,8a-dimethyl-3-methylenenaphtho[2,3-b]furan-2(3H)-one |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Description | Constituent of Inula helenium (elecampane). Alloalantolactone is found in herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 432.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,8a-dimethyl-3-methylidene-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Xlogp | 3.0 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Terpene lactones |
| Molecular Formula | C15H20O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OTDVFDVEFZSECW-UHFFFAOYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.723 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.158 |
| Synonyms | [3aR-(3aalpha,8abeta,9aalpha)]-3a,4,6,7,8,8a,9,9a-Octahydro-5,8a-dimethyl-3-methylenenaphtho[2,3-b]furan-2(3H)-one, 1-Deoxyivangustin, Alloalantolactone, [3AR-(3aalpha,8abeta,9aalpha)]-3a,4,6,7,8,8a,9,9a-octahydro-5,8a-dimethyl-3-methylenenaphtho[2,3-b]furan-2(3H)-one |
| Compound Name | 5,8a-dimethyl-3-methylidene-2H,3H,3aH,4H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 232.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 232.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 232.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Esol | -3.1956025999999995 |
| Inchi | InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h11,13H,2,4-8H2,1,3H3 |
| Smiles | CC1=C2CC3C(CC2(CCC1)C)OC(=O)C3=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Eudesmanolides, secoeudesmanolides, and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Inula Helenium (Plant) Rel Props:Source_db:cmaup_ingredients