Mesuagenin B
PubChem CID: 13917758
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| Compound Synonyms | MESUAGENIN B, CHEMBL1277588, 5-hydroxy-2-methyl-6-(2-methylbutanoyl)-2-(4-methylpent-3-enyl)-10-phenylpyrano[2,3-f]chromen-8-one, 5-hydroxy-2-methyl-6-(2-methylbutanoyl)-2-(4-methylpent-3-enyl)-10-phenylpyrano(2,3-f)chromen-8-one, BDBM50330755 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 890.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O42275 |
| Iupac Name | 5-hydroxy-2-methyl-6-(2-methylbutanoyl)-2-(4-methylpent-3-enyl)-10-phenylpyrano[2,3-f]chromen-8-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.2 |
| Molecular Formula | C30H32O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GEYVIFNRNUBPHZ-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -5.006 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.824 |
| Compound Name | Mesuagenin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 472.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.766487914285715 |
| Inchi | InChI=1S/C30H32O5/c1-6-19(4)26(32)25-27(33)21-14-16-30(5,15-10-11-18(2)3)35-28(21)24-22(17-23(31)34-29(24)25)20-12-8-7-9-13-20/h7-9,11-14,16-17,19,33H,6,10,15H2,1-5H3 |
| Smiles | CCC(C)C(=O)C1=C2C(=C3C(=C1O)C=CC(O3)(C)CCC=C(C)C)C(=CC(=O)O2)C4=CC=CC=C4 |
| 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