Dalenin
PubChem CID: 53249095
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Dalenin, CHEMBL2147165, BDBM50485661 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 587.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O42713 |
| Iupac Name | 8-(2,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-7,8-dihydropyrano[3,2-g]chromen-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C20H18O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OBECBPJJXYKUJE-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.781 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.251 |
| Compound Name | Dalenin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 354.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 354.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.397858061538463 |
| Inchi | InChI=1S/C20H18O6/c1-20(2)6-5-12-16(26-20)9-17-18(19(12)24)14(23)8-15(25-17)11-4-3-10(21)7-13(11)22/h3-7,9,15,21-22,24H,8H2,1-2H3 |
| Smiles | CC1(C=CC2=C(C3=C(C=C2O1)OC(CC3=O)C4=C(C=C(C=C4)O)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dalea Elegans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all