Byakangelicin
PubChem CID: 10211
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Byakangelicin, 482-25-7, Biacangelicin, Bjacangelicin, Bjakangelicin, Byankagelicine, Byacangelicin, Byak-angelicin, (+)-Byakangelicin, Byakangelicine, 7H-Furo[3,2-g][1]benzopyran-7-one,9-[(2R)-2,3-dihydroxy-3-methylbutoxy]-4-methoxy-, 7H-Furo(3,2-g)(1)benzopyran-7-one, 9-(2,3-dihydroxy-3-methylbutoxy)-4-methoxy-, (R)-, LE80Z850I1, 9-[(2R)-2,3-dihydroxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one, BYAKANGELICIN, (+)-, UNII-LE80Z850I1, (R)-9-(2,3-Dihydroxy-3-methylbutoxy)-4-methoxy-7H-furo(3,2-g)(1)benzopyran-7-one, CHEBI:3250, DTXSID70197456, 9-(2,3-Dihydroxy-3-methylbutoxy)-4-methoxy-7H-furo(3,2-g)(1)benzopyran-7-one, (R)-9-(2,3-dihydroxy-3-methylbutoxy)-4-methoxy-7H-furo[3,2-g]chromen-7-one, 9-[(2R)-2,3-dihydroxy-3-methyl-butoxy]-4-methoxy-furo[3,2-g]chromen-7-one, 5-METHOXY-8-(2,3-DIHYDROXY-3-METHYLBUTOXY)PSORALENE, 9-((2R)-2,3-DIHYDROXY-3-METHYLBUTOXY)-4-METHOXY-7H-FURO(3,2-G)(1)BENZOPYRAN-7-ONE, 7H-FURO(3,2-G)(1)BENZOPYRAN-7-ONE, 9-((2R)-2,3-DIHYDROXY-3-METHYLBUTOXY)-4-METHOXY-, C17H18O7, 9-((2R)-2,3-dihydroxy-3-methylbutoxy)-4-methoxyfuro(3,2-g)chromen-7-one, 9-((2R)-2,3-dihydroxy-3-methyl-butoxy)-4-methoxy-furo(3,2-g)chromen-7-one, (R)-Byakangelicin, 9-{[(2r)-2,3-dihydroxy-3-methylbutyl]oxy}-4-methoxy-7h-furo[3,2-g]chromen-7-one, MLS000574875, CHEMBL508648, DTXCID80119947, Biacangelicin, analytical standard, HMS2194N09, HY-N6022, BDBM50361390, AKOS032949081, FB65595, NCGC00247536-01, AC-33998, BS-17100, DA-51493, SMR000156212, CS-0032189, NS00100876, C09141, Q3639306, 26091-78-1, 866-253-1 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 98.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CC3CCCC3CC2C1 |
| Np Classifier Class | Furocoumarins |
| Deep Smiles | COccccoc5ccc9ccc=O)o6))))))OC[C@H]CO)C)C))O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CC3CCOC3CC2O1 |
| Classyfire Subclass | Furanocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 503.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | B2RXH2, P00811, P83916, P56817, O75874, O94782, O95398, Q9NR56 |
| Iupac Name | 9-[(2R)-2,3-dihydroxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT48, NPT740 |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H18O7 |
| Scaffold Graph Node Bond Level | O=c1ccc2cc3ccoc3cc2o1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PKRPFNXROFUNDE-LLVKDONJSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3529411764705882 |
| Logs | -3.487 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.598 |
| Synonyms | byakangelicin, byakangelicine |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cOC, coc |
| Compound Name | Byakangelicin |
| 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 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| 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/t11-/m1/s1 |
| Smiles | CC(C)([C@@H](COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 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 Buxus Microphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Citrus Aurantiifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1027419 - 4. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1027419 - 5. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1027419 - 6. Outgoing r'ship
FOUND_INto/from Citrus Paradisi (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1027419 - 7. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1027419 - 8. Outgoing r'ship
FOUND_INto/from Clausena Indica (Plant) Rel Props:Reference:ISBN:9770972795006 - 9. Outgoing r'ship
FOUND_INto/from Ferula Alliacea (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 10. Outgoing r'ship
FOUND_INto/from Glehnia Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Hernandia Guianensis (Plant) Rel Props:Reference:ISBN:9788185042138 - 12. Outgoing r'ship
FOUND_INto/from Hernandia Nymphaeifolia (Plant) Rel Props:Reference:ISBN:9788185042138 - 13. Outgoing r'ship
FOUND_INto/from Peucedanum Grande (Plant) Rel Props:Reference:ISBN:9780387706375 - 14. Outgoing r'ship
FOUND_INto/from Pinda Concanensis (Plant) Rel Props:Reference:ISBN:9788185042138 - 15. Outgoing r'ship
FOUND_INto/from Triphasia Trifolia (Plant) Rel Props:Reference:ISBN:9788185042145