Neobyakangelicol
PubChem CID: 616064
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| Compound Synonyms | Neobyakangelicol, 35214-82-5, CHEBI:80942, 9-(2-hydroxy-3-methylbut-3-enoxy)-4-methoxyfuro[3,2-g]chromen-7-one, 7H-Furo[3,2-g][1]benzopyran-7-one,9-[(2-hydroxy-3-methyl-3-butenyl)oxy]-4-methoxy-, (-)-, 7H-Furo[3,2-g][1]benzopyran-7-one, 9-[[(2R)-2-hydroxy-3-methyl-3-butenyl]oxy]-4-methoxy- (9CI), 9-[[(2R)-2-hydroxy-3-methyl-3-buten-1-yl]oxy]-4-methoxy-7H-furo[3,2-g][1]benzopyran-7-one, MLS002472933, CHEMBL1699927, UBAMGTKSOKGECF-UHFFFAOYSA-N, HMS2268M18, AKOS032948617, DA-76080, SMR001397042, XN163692, C17126, Q27154915, 9-(2-Hydroxy-3-methyl-3-butenyloxy)-4-methoxyfuro(3,2-g)chromen-7-one, 9-[(2-Hydroxy-3-methyl-3-butenyl)oxy]-4-methoxy-7H-furo[3,2-g]chromen-7-one # |
|---|---|
| Topological Polar Surface Area | 78.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Description | Neobyakangelicol is a member of the class of compounds known as 5-methoxypsoralens. 5-methoxypsoralens are psoralens containing a methoxy group attached at the C5 position of the psoralen group. Neobyakangelicol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Neobyakangelicol can be found in lemon, which makes neobyakangelicol a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 501.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q96QE3, Q9UNA4, P17405, P63092, Q9NUW8, Q03431 |
| Iupac Name | 9-(2-hydroxy-3-methylbut-3-enoxy)-4-methoxyfuro[3,2-g]chromen-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C17H16O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UBAMGTKSOKGECF-UHFFFAOYSA-N |
| Fcsp3 | 0.2352941176470588 |
| Logs | -2.277 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.571 |
| Compound Name | Neobyakangelicol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 316.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 316.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6327766695652173 |
| Inchi | InChI=1S/C17H16O6/c1-9(2)12(18)8-22-17-15-11(6-7-21-15)14(20-3)10-4-5-13(19)23-16(10)17/h4-7,12,18H,1,8H2,2-3H3 |
| Smiles | CC(=C)C(COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Angelica Taiwaniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Angelica Talwaniana (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Buddleja Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Ptelea Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all