Biflorin
PubChem CID: 441959
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Biflorin, 89701-85-9, Rosa I Banuelos, alpha-Glucosidase inhibitor CB-2, CHEBI:3094, 5,7-dihydroxy-2-methyl-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one, DTXSID00331689, 6,9-dimethyl-3-(4-methyl-3-pentenyl)naphtho(1,8-bc)pyran-7,8-dione, 5,7-dihydroxy-2-methyl-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one, 5,7-dihydroxy-2-methyl-6-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-4H-chromen-4-one, 5,7-dihydroxy-2-methyl-6-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)-4H-chromen-4-one, 5,7-dihydroxy-2-methyl-6-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)chromen-4-one, YJ3TYM754D, CHEMBL463312, DTXCID00282783, AKOS040750799, HY-119956, CS-0078832, NS00126739, C08996, 6beta-C-Glucopyranosyl-5,7-dihydroxy-2-methylchromone, Q27105940, 4H-1-Benzopyran-4-one, 6-beta-D-glucopyranosyl-5,7-dihydroxy-2-methyl-, 6-beta-D-Glucopyranosyl-5,7-dihydroxy-2-methyl-4H-1-benzopyran-4-one, 5,7-dihydroxy-2-methyl-6-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2CCC(C3CCCCC3)CC12 |
| Np Classifier Class | Chromones |
| Deep Smiles | OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccO)cccc6O))c=O)cco6)C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCOC2CCC(C3CCCCO3)CC12 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 550.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a. |
| Iupac Name | 5,7-dihydroxy-2-methyl-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one |
| Prediction Hob | 0.0 |
| Class | Organooxygen compounds |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.7 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H18O9 |
| Scaffold Graph Node Bond Level | O=c1ccoc2ccc(C3CCCCO3)cc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XTZWWMZDVUKEDJ-SPEJKDPOSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4375 |
| Logs | -1.988 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | -0.479 |
| Synonyms | 6beta-C-Glucopyranosyl-5,7-dihydroxy-2-methylchromone, 6,9-Dimethyl-3-(4-methyl-3-pentenyl)naphtho(1,8-BC)pyran-7,8-dione, biflorin |
| Esol Class | Very soluble |
| Functional Groups | CO, COC, c=O, cO, coc |
| Compound Name | Biflorin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 354.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.095 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 354.31 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.2620282000000003 |
| Inchi | InChI=1S/C16H18O9/c1-5-2-6(18)10-8(24-5)3-7(19)11(13(10)21)16-15(23)14(22)12(20)9(4-17)25-16/h2-3,9,12,14-17,19-23H,4H2,1H3/t9-,12-,14+,15-,16+/m1/s1 |
| Smiles | CC1=CC(=O)C2=C(O1)C=C(C(=C2O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Phenolic glycosides |
| Np Classifier Superclass | Chromanes |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Sajanense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Jacutica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Avrainvillea Rawsonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Bersama Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Cassia Jahnii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Corynandra Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Dalbergia Candenatensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Damnacanthus Major (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Dryopteris Dilatata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Ligularia Altaica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Piper Attenuatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Rubus Sanctus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Stauntonia Hexaphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Strychnos Triplinervia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all