Ad-humulone
PubChem CID: 44566583
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| Compound Synonyms | ad-humulone, CHEMBL444511 |
|---|---|
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 741.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (6S)-2-(2,3-dimethylbutanoyl)-3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C22H32O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LRQDPMPUTYLZTA-CEISFSOZSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -2.162 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.278 |
| Compound Name | Ad-humulone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 376.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 376.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.704756600000001 |
| Inchi | InChI=1S/C22H32O5/c1-12(2)8-9-16-19(24)17(18(23)15(7)14(5)6)21(26)22(27,20(16)25)11-10-13(3)4/h8,10,14-15,24-25,27H,9,11H2,1-7H3/t15?,22-/m0/s1 |
| Smiles | CC(C)C(C)C(=O)C1=C(C(=C([C@](C1=O)(CC=C(C)C)O)O)CC=C(C)C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients