Isobiflorin
PubChem CID: 10338198
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Isobiflorin, 152041-16-2, Clove-3, 5,7-dihydroxy-2-methyl-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one, CHEMBL4451084, SCHEMBL15773570, CHEBI:181600, HY-N12693, AKOS040735729, FI65688, CS-1022940, 5,7-Dihydroxy-2-methylchromone-8-C-beta-D-glucopyranoside, 8-?-D-Glucopyranosyl-5,7-dihydroxy-2-methyl-4H-1-benzopyran-4-one, NCGC00384529-01!5,7-dihydroxy-2-methyl-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 550.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 5,7-dihydroxy-2-methyl-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Molecular Formula | C16H18O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UDTUCCXZNVRBEJ-PBVFJORSSA-N |
| Fcsp3 | 0.4375 |
| Logs | -2.018 |
| Rotatable Bond Count | 2.0 |
| Logd | -0.392 |
| Compound Name | Isobiflorin |
| 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2620282000000003 |
| Inchi | InChI=1S/C16H18O9/c1-5-2-6(18)10-7(19)3-8(20)11(15(10)24-5)16-14(23)13(22)12(21)9(4-17)25-16/h2-3,9,12-14,16-17,19-23H,4H2,1H3/t9-,12-,13+,14-,16+/m1/s1 |
| Smiles | CC1=CC(=O)C2=C(O1)C(=C(C=C2O)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 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: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 Damnacanthus Major (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Piper Attenuatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Rubus Sanctus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Stauntonia Hexaphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Strychnos Triplinervia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all