Sorgolactone
PubChem CID: 5281395
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| Compound Synonyms | Sorgolactone, (+/-)-sorgolactone, 141262-39-7, 188970-36-7, (+)-Sorgolactone, Sorgolactone [MI], RH6QJZ6G3B, Z0IL7QT5MJ, (3E,3aR,8S,8bS)-8-methyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5,6,7,8,8b-hexahydro-3aH-indeno[1,2-b]furan-2-one, Sorgolactone, (+/-)-, CHEBI:9205, C09186, 2H-Indeno(1,2-b)furan-2-one, 3-((((2R)-2,5-dihydro-4-methyl-5-oxo-2-furanyl)oxy)methylene)-3,3a,4,5,6,7,8,8b-octahydro-8-methyl-, (3E,3aR,8S,8bS)-, 2H-Indeno(1,2-b)furan-2-one, 3-((((2R)-2,5-dihydro-4-methyl-5-oxo-2-furanyl)oxy)methylene)-3,3a,4,5,6,7,8,8b-octahydro-8-methyl-, (3E,3aR,8S,8bS)-rel-, AC1NQYEQ, UNII-RH6QJZ6G3B, UNII-Z0IL7QT5MJ, SureCN13857702, CHEMBL2270920, SCHEMBL13857702, DTXSID80415113, Q27108308 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(CCC2C(C)CC3C4CCCCC4CC23)C1 |
| Np Classifier Class | Apocarotenoids (β-) |
| Deep Smiles | O=CO[C@H][C@@H]/C/5=CO[C@@H]OC=O)C=C5)C))))))))CC=C5[C@@H]C)CCC6 |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC(OCC2C(O)OC3C4CCCCC4CC23)O1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 669.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3E,3aR,8S,8bS)-8-methyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5,6,7,8,8b-hexahydro-3aH-indeno[1,2-b]furan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H20O5 |
| Scaffold Graph Node Bond Level | O=C1C=CC(OC=C2C(=O)OC3C4=C(CCCC4)CC23)O1 |
| Inchi Key | KHSREFIWULNDAB-YCUBLIQYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | sorgalactone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=C(C)C, CC1=C[C@H](O/C=C2CCOC2=O)OC1=O |
| Compound Name | Sorgolactone |
| Exact Mass | 316.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 316.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H20O5/c1-9-4-3-5-11-7-12-13(18(20)23-16(12)15(9)11)8-21-14-6-10(2)17(19)22-14/h6,8-9,12,14,16H,3-5,7H2,1-2H3/b13-8+/t9-,12+,14+,16-/m0/s1 |
| Smiles | C[C@H]1CCCC2=C1[C@@H]3[C@H](C2)/C(=C\O[C@H]4C=C(C(=O)O4)C)/C(=O)O3 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
FOUND_INto/from Sorghum Bicolor (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729