(3S,8S)-3,5,8-trihydroxy-2,2-dimethyl-6-(3-methylbutanoyl)-8-(3-methylbut-2-enyl)-3,4-dihydrochromen-7-one
PubChem CID: 145957510
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| Compound Synonyms | CHEMBL4162631 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 749.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3S,8S)-3,5,8-trihydroxy-2,2-dimethyl-6-(3-methylbutanoyl)-8-(3-methylbut-2-enyl)-3,4-dihydrochromen-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C21H30O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GTZOSRJQNQGHPW-YCRPNKLZSA-N |
| Fcsp3 | 0.6190476190476191 |
| Logs | -3.493 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.937 |
| Compound Name | (3S,8S)-3,5,8-trihydroxy-2,2-dimethyl-6-(3-methylbutanoyl)-8-(3-methylbut-2-enyl)-3,4-dihydrochromen-7-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 378.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 378.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.500783000000001 |
| Inchi | InChI=1S/C21H30O6/c1-11(2)7-8-21(26)18(25)16(14(22)9-12(3)4)17(24)13-10-15(23)20(5,6)27-19(13)21/h7,12,15,23-24,26H,8-10H2,1-6H3/t15-,21+/m0/s1 |
| Smiles | CC(C)CC(=O)C1=C(C2=C([C@](C1=O)(CC=C(C)C)O)OC([C@H](C2)O)(C)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients