9-Hydroxy-4-methoxypsoralen 9-glucoside
PubChem CID: 14034001
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| Compound Synonyms | 9-Hydroxy-4-methoxypsoralen 9-glucoside, CHEBI:189783, 5-Methoxy-8-O-beta-D-glucosyloxy-psoralen, 4-methoxy-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyuro[3,2-g]chromen-7-one |
|---|---|
| Topological Polar Surface Area | 148.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 28.0 |
| Description | Constituent of Apium graveolens. 9-Hydroxy-4-methoxypsoralen 9-glucoside is found in wild celery and green vegetables. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 611.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methoxy-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyfuro[3,2-g]chromen-7-one |
| Nih Violation | False |
| Class | Coumarins and derivatives |
| Xlogp | 0.1 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | False |
| Subclass | Coumarin glycosides |
| Molecular Formula | C18H18O10 |
| Inchi Key | BPZBSASYSWKXFS-UHFFFAOYSA-N |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Synonyms | 5-Methoxy-8-O-beta-D-glucosyloxy-psoralen, 9-Hydroxy-4-methoxypsoralen 9-glucoside, 9-Hydroxy-4-methoxypsoralen 9-O-b-D-glucopyranoside, 9-Hydroxy-4-methoxypsoralen 9-O-b-D-glucoside |
| Compound Name | 9-Hydroxy-4-methoxypsoralen 9-glucoside |
| Kingdom | Organic compounds |
| Exact Mass | 394.09 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 394.09 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 394.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C18H18O10/c1-24-14-7-2-3-10(20)27-16(7)17(15-8(14)4-5-25-15)28-18-13(23)12(22)11(21)9(6-19)26-18/h2-5,9,11-13,18-19,21-23H,6H2,1H3 |
| Smiles | COC1=C2C=COC2=C(C3=C1C=CC(=O)O3)OC4C(C(C(C(O4)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Coumarin glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all