9-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one
PubChem CID: 17897
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| Topological Polar Surface Area | 61.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Description | Heraclenin is a member of the class of compounds known as psoralens. Psoralens are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one. Heraclenin is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Heraclenin can be found in carrot, lemon, and wild carrot, which makes heraclenin a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 471.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 9-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one |
| Prediction Hob | 1.0 |
| Class | Coumarins and derivatives |
| Xlogp | 2.2 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Furanocoumarins |
| Molecular Formula | C16H14O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CTJZWFCPUDPLME-NSHDSACASA-N |
| Fcsp3 | 0.3125 |
| Logs | -4.172 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.857 |
| Synonyms | Heraclenin, Prangenin |
| Compound Name | 9-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 286.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 286.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -2.4420498380952385 |
| Inchi | InChI=1S/C16H14O5/c1-16(2)11(21-16)8-19-15-13-10(5-6-18-13)7-9-3-4-12(17)20-14(9)15/h3-7,11H,8H2,1-2H3/t11-/m0/s1 |
| Smiles | CC1([C@@H](O1)COC2=C3C(=CC4=C2OC=C4)C=CC(=O)O3)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Psoralens |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Glehnia Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients