2,3-Epoxysesamone
PubChem CID: 360837
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| Compound Synonyms | 2,3-Epoxysesamone, NSC623322, 3,6-dihydroxy-1a-(3-methylbut-2-enyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione, 111261-12-2, 2,3-epoxy-2,3-dihydro-5,8-dihydroxy-2-(3-methyl-2-butenyl)-1,4-naphthoquinone, 2,3-Epoxy-2-prenylnaphthazarin, TWESJUCJKWFWQV-UHFFFAOYSA-, CHEBI:174606, DTXSID201129425, NSC-623322, 3,6-Dihydroxy-1a-(3-methyl-2-butenyl)naphth[2,3-b]-2,7(1aH,7aH)-dione, 1a,7a-Dihydro-3,6-dihydroxy-1a-(3-methyl-2-buten-1-yl)naphth[2,3-b]oxirene-2,7-dione, 3,6-dihydroxy-1a-(3-methylbut-2-en-1-yl)-1aH,2H,7H,7aH-naphtho[2,3-b]oxirene-2,7-dione, InChI=1/C15H14O5/c1-7(2)5-6-15-13(19)11-9(17)4-3-8(16)10(11)12(18)14(15)20-15/h3-5,14,16-17H,6H2,1-2H3 |
|---|---|
| Topological Polar Surface Area | 87.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Description | Constituent of Sesamum indicum (sesame). 2,3-Epoxysesamone is found in fats and oils. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 492.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,6-dihydroxy-1a-(3-methylbut-2-enyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Xlogp | 3.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Quinone and hydroquinone lipids |
| Molecular Formula | C15H14O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TWESJUCJKWFWQV-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.351 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.439 |
| Synonyms | 2,3-Epoxy-2-prenylnaphthazarin, 2,3-Epoxysesamone, 3,6-Dihydroxy-1a-(3-methyl-2-butenyl)naphth[2,3-b]-2,7(1aH,7aH)-dione |
| Substituent Name | Naphthoquinone, Tetralin, Naphthalene, Aryl alkyl ketone, Aryl ketone, Quinone, Hydroquinone, Benzenoid, Vinylogous acid, Ketone, Oxacycle, Organoheterocyclic compound, Ether, Oxirane, Dialkyl ether, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic heteropolycyclic compound |
| Compound Name | 2,3-Epoxysesamone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 274.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 274.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 274.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6338863999999997 |
| Inchi | InChI=1S/C15H14O5/c1-7(2)5-6-15-13(19)11-9(17)4-3-8(16)10(11)12(18)14(15)20-15/h3-5,14,16-17H,6H2,1-2H3 |
| Smiles | CC(=CCC12C(O1)C(=O)C3=C(C=CC(=C3C2=O)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sesamum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients