Lupulone B
PubChem CID: 11258041
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| Compound Synonyms | Lupulone B, CHEMBL479882, 7-hydroxy-2,2-dimethyl-4a,8-bis(3-methylbut-2-enyl)-6-(2-methylpropanoyl)chromen-5-one, 842121-74-8 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 866.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-hydroxy-2,2-dimethyl-4a,8-bis(3-methylbut-2-enyl)-6-(2-methylpropanoyl)chromen-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.9 |
| Molecular Formula | C25H34O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MJXCRNGPAMBYDU-UHFFFAOYSA-N |
| Fcsp3 | 0.52 |
| Logs | -3.908 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.585 |
| Compound Name | Lupulone B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 398.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 398.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.606766600000001 |
| Inchi | InChI=1S/C25H34O4/c1-15(2)9-10-18-21(27)19(20(26)17(5)6)22(28)25(12-11-16(3)4)14-13-24(7,8)29-23(18)25/h9,11,13-14,17,27H,10,12H2,1-8H3 |
| Smiles | CC(C)C(=O)C1=C(C(=C2C(C1=O)(C=CC(O2)(C)C)CC=C(C)C)CC=C(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;npass_chem_all