Agrandol
PubChem CID: 15895373
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Agrandol, 5,7-Dihydroxy-6-methoxy-8-prenylflavanone, CHEMBL491588, LMPK12140609, 253786-74-2, (2S)-5,7-dihydroxy-6-methoxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 520.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P03372, Q92731 |
| Iupac Name | (2S)-5,7-dihydroxy-6-methoxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C21H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DPWCTCFTFSFYCZ-INIZCTEOSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -4.037 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.217 |
| Compound Name | Agrandol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 354.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 354.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.038030861538462 |
| Inchi | InChI=1S/C21H22O5/c1-12(2)9-10-14-18(23)21(25-3)19(24)17-15(22)11-16(26-20(14)17)13-7-5-4-6-8-13/h4-9,16,23-24H,10-11H2,1-3H3/t16-/m0/s1 |
| Smiles | CC(=CCC1=C(C(=C(C2=C1O[C@@H](CC2=O)C3=CC=CC=C3)O)OC)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dioclea Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Phellodendron Sachalinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Protea Mellifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all