Inulicin
PubChem CID: 75528891
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| Compound Synonyms | Inulicin, 33627-41-7, 1-O-Acetylbritannilactone, DTXSID90904841, Britannilactone 1-O-acetate, BRN 1292533, 5-18-03-00024 (Beilstein Handbook Reference), (S)-4-((3aS,4S,7aR)-4-Hydroxy-6-methyl-3-methylene-2-oxo-2,3,3a,4,7,7a-hexahydrobenzofuran-5-yl)pentyl acetate, 2H-Cyclohepta(b)furan-2-one, 3,3a,4,5,8,8a-hexahydro-4-hydroxy-6-(3-hydroxypropyl)-5,7-dimethyl-3-methylene-, 6-acetate, (+)-, 1-O-Acetyl britannilactone, 3-((3AS,4R,5R,8ar)-4-hydroxy-5,7-dimethyl-3-methylidene-2-oxo-4,5,8,8a-tetrahydro-3ah-cyclohepta(b)furan-6-yl)propyl acetic acid, 3-[(3AS,4R,5R,8ar)-4-hydroxy-5,7-dimethyl-3-methylidene-2-oxo-4,5,8,8a-tetrahydro-3ah-cyclohepta[b]furan-6-yl]propyl acetic acid, Acetylbritannilactone, MFCD30207877, CHEMBL3596684, CHEBI:228838, DTXCID201333957, GLXC-10953, [(4S)-4-[(3aS,4S,7aR)-4-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate, HY-N0896, CS-3742, NCGC00385881-01, MS-24472, NS00097082, (4S)-4-[(3AS,4S,7AR)-4-HYDROXY-6-METHYL-3-METHYLIDENE-2-OXO-3A,4,7,7A-TETRAHYDRO-1-BENZOFURAN-5-YL]PENTYL ACETATE, [(4S)-4-[(3aS,4S,7aR)-4-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzouran-5-yl]pentyl] acetate, 744203-09-6 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 519.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(4S)-4-[(3aS,4S,7aR)-4-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C17H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QKUFZFLZBUSEHN-CZLJMHDISA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -2.282 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.742 |
| Compound Name | Inulicin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 308.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 308.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 308.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1812188 |
| Inchi | InChI=1S/C17H24O5/c1-9(6-5-7-21-12(4)18)14-10(2)8-13-15(16(14)19)11(3)17(20)22-13/h9,13,15-16,19H,3,5-8H2,1-2,4H3/t9-,13+,15+,16+/m0/s1 |
| Smiles | CC1=C([C@H]([C@H]2[C@@H](C1)OC(=O)C2=C)O)[C@@H](C)CCCOC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Inula Britannica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Inula Japonica (Plant) Rel Props:Source_db:cmaup_ingredients