Mesuagenin D
PubChem CID: 52945557
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Mesuagenin D, CHEMBL1277681, BDBM50330757 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 858.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O42275 |
| Iupac Name | 4-hydroxy-2-(2-hydroxy-5-methylhexan-2-yl)-2-methyl-5-(3-methylbutanoyl)-9-phenyl-3H-furo[2,3-f]chromen-7-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.1 |
| Molecular Formula | C30H36O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PABMLJMVAOFHKY-UHFFFAOYSA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -4.322 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.411 |
| Compound Name | Mesuagenin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 492.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.251 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 492.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.097083288888889 |
| Inchi | InChI=1S/C30H36O6/c1-17(2)12-13-29(5,34)30(6)16-21-26(33)25(22(31)14-18(3)4)28-24(27(21)36-30)20(15-23(32)35-28)19-10-8-7-9-11-19/h7-11,15,17-18,33-34H,12-14,16H2,1-6H3 |
| Smiles | CC(C)CCC(C)(C1(CC2=C(C(=C3C(=C2O1)C(=CC(=O)O3)C4=CC=CC=C4)C(=O)CC(C)C)O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mesua Elegans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all