(Rac)-Byakangelicin
PubChem CID: 616063
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| Compound Synonyms | (Rac)-Byakangelicin, 19573-01-4, Byakangellicin, Mukurozidiol, 9-(2,3-dihydroxy-3-methylbutoxy)-4-methoxyfuro[3,2-g]chromen-7-one, AC1LDCJL, (Rac)-Byakangelicin (Standard), HY-N0075R, DTXSID00346879, CHEBI:168880, HMS3339E03, HY-N0075, 7H-Furo[3,2-g][1]benzopyran-7-one, 9-(2,3-dihydroxy-3-methylbutoxy)-4-methoxy-, MS-25039, CS-0007117, NS00067881, G14333, 9-(2,3-dihydroxy-3-methyl-butoxy)-4-methoxy-furo[3,2-g]chromen-7-one, 9-(2,3-dihydroxy-3-methylbutoxy)-4-methoxyuro[3,2-g]chromen-7-one, NCGC00385892-01!9-(2,3-dihydroxy-3-methylbutoxy)-4-methoxyfuro[3,2-g]chromen-7-one |
|---|---|
| Topological Polar Surface Area | 98.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Description | Constituent of Japanese drug byakusi obtained from Angelica subspecies Also from lemon oil and other Citrus subspecies [DFC]. (R)-Byakangelicin is found in lemon, citrus, and herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 503.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O00204, P22309 |
| Iupac Name | 9-(2,3-dihydroxy-3-methylbutoxy)-4-methoxyfuro[3,2-g]chromen-7-one |
| Prediction Hob | 1.0 |
| Class | Coumarins and derivatives |
| Xlogp | 1.6 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Furanocoumarins |
| Molecular Formula | C17H18O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PKRPFNXROFUNDE-UHFFFAOYSA-N |
| Fcsp3 | 0.3529411764705882 |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Synonyms | (R)-Byakangelicin, (R)-Mukurozidiol, Biacangelicin, Bjacangelicin, Bjakangelicin, Byak-angelicin, Byakangelicin, Byankagelicine |
| Compound Name | (Rac)-Byakangelicin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 334.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 334.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -1.908042133333333 |
| Inchi | InChI=1S/C17H18O7/c1-17(2,20)11(18)8-23-16-14-10(6-7-22-14)13(21-3)9-4-5-12(19)24-15(9)16/h4-7,11,18,20H,8H2,1-3H3 |
| Smiles | CC(C)(C(COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | 5-methoxypsoralens |
- 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 Citrus Limon (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Ruta Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all