Ipomeamarone
PubChem CID: 99899
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| Compound Synonyms | Ipomeamarone, BOHLMANN 176, 20007-82-3, (+)-Ipomeamarone, NSC 317536, 2-Pentanone, 1-[5-(3-furyl)tetrahydro-2-methyl-2-furyl]-4-methyl-, Ipomeamarone, (+)-, Ngaione, (+)-, 2-Pentanone, 4-methyl-1-(2,3,4,5-tetrahydro-5-methyl[2,3'-bifuran]-5-yl)-, YMF39VPK7M, NSC 256944, Ipomeamorone, 2-Pentanone, 1-(5-(3-furyl)tetrahydro-2-methyl-2-furyl)-4-methyl-, NSC-256944, 2-Pentanone, 4-methyl-1-(2,3,4,5-tetrahydro-5-methyl(2,3'-bifuran)-5-yl)-, UNII-YMF39VPK7M, (2S,5R)-(+)-1-(5-(3-Furyl)tetrahydro-2-methyl-2-furyl)-4-methyl-2-pentanone, 2-Pentanone, 1-(5-(3-furyl)tetrahydro-2-methyl-2-furyl)-4-methyl-, (2S,5R)-(+)-, MEGxp0_001581, ACon0_000473, ACon1_002142, EX-A8014M, DTXSID90911590, WOFDWNOSFDVCDF-UHFFFAOYSA-N, 1-[5-(furan-3-yl)-2-methyloxolan-2-yl]-4-methylpentan-2-one, NSC256944, NSC317536, NSC-317536, 2-Pentanone, 4-methyl-1-(2,3,4,5-tetrahydro-5-methyl(2,3'-bifuran)-5-yl)-, (2R-cis)-, NCGC00179789-01, 2-Pentanone,3,4,5-tetrahydro-5-methyl[2,3'-bifuran]-5-yl)-, 1-[5-(3-Furyl)-2-methyltetrahydro-2-furanyl]-4-methyl-2-pentanone #, 4-Methyl-1-(2,3,4,5-tetrahydro-5-methyl(2,3'-bifuran)-5-yl)-2-pentanone, 11033-12-8 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 39.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCCC2)C1 |
| Deep Smiles | CCCC=O)CCC)CCCO5)ccocc5))))))))))))C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Heteroaromatic compounds |
| Description | Ipomoeamarone, also known as ipomeamarone, (2r-cis)-isomer or ngaione, is a member of the class of compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. Ipomoeamarone is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Ipomoeamarone can be found in sweet potato, which makes ipomoeamarone a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1COC(C2CCOC2)C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 300.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[5-(furan-3-yl)-2-methyloxolan-2-yl]-4-methylpentan-2-one |
| Class | Heteroaromatic compounds |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.3 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O3 |
| Scaffold Graph Node Bond Level | c1cc(C2CCCO2)co1 |
| Inchi Key | WOFDWNOSFDVCDF-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | (+)-ipomeamarone, (+)-Ngaione, BOHLMANN 176, Ipomeamarone, Ipomeamarone, (+)-, Ipomeamorone, Ngaione, Ngaione, (+)-, Ipomeamarone, (2R-cis)-isomer, Ipomeamarone, (2S-cis)-isomer, Ipomeamarone, (2S-trans)-isomer, ipomeamarone, ipomeamarone,(+)- |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, COC, coc |
| Compound Name | Ipomeamarone |
| Kingdom | Organic compounds |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O3/c1-11(2)8-13(16)9-15(3)6-4-14(18-15)12-5-7-17-10-12/h5,7,10-11,14H,4,6,8-9H2,1-3H3 |
| Smiles | CC(C)CC(=O)CC1(CCC(O1)C2=COC=C2)C |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Heteroaromatic compounds |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Batatas (Plant) Rel Props:Source_db:fooddb_chem_all