Colupulone
PubChem CID: 373677
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| Compound Synonyms | Colupulone, 468-27-9, BA8R555DNZ, co-lupulone, 3,5-dihydroxy-4,6,6-tris(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one, 3,5-dihydroxy-2-isobutyryl-4,6,6-tris(3-methylbut-2-en-1-yl)cyclohexa-2,4-dien-1-one, 3,5-dihydroxy-4,6,6-tris(3-methylbut-2-en-1-yl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one, I-BUTYROLUPUPHENONE, NSC650561, UNII-BA8R555DNZ, CHEBI:136851, DTXSID80963664, Colupulone A, Colupulone I, 2,4-Cyclohexadien-1-one, 3,5-dihydroxy-2,6,6-tris(3-methyl-2-butenyl)-4-(2-methyl-1-oxopropyl)-, 2,4-CYCLOHEXADIEN-1-ONE, 3,5-DIHYDROXY-4,6,6-TRIS(3-METHYL-2-BUTEN-1-YL)-2-(2-METHYL-1-OXOPROPYL)-, SCHEMBL316240, DTXCID601391404, HY-N10867, NSC-650561, DA-52025, XC172848, CS-0637301, NS00094539, Q27458763, 3,5-dihydroxy-2-isobutyryl-4,6,6-tris(3-methyl-but-2-enyl)cyclohexa-2,4- dienone, 3,5-Dihydroxy-4-isobutyryl-2,6,6-tris-(3-methyl-but-2-enyl)-cyclohexa-2,4-dienone, 3,5-dihydroxy-2,6,6-tris(3-methylbut-2-enyl)-4-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 797.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5-dihydroxy-4,6,6-tris(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.5 |
| Molecular Formula | C25H36O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UNCDMWKTFLUPHZ-UHFFFAOYSA-N |
| Fcsp3 | 0.52 |
| Logs | -2.704 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.814 |
| Compound Name | Colupulone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 400.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.261 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 400.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.890465799999999 |
| Inchi | InChI=1S/C25H36O4/c1-15(2)9-10-19-22(27)20(21(26)18(7)8)24(29)25(23(19)28,13-11-16(3)4)14-12-17(5)6/h9,11-12,18,27-28H,10,13-14H2,1-8H3 |
| Smiles | CC(C)C(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)CC=C(C)C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Humulus Japonicus (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Humulus Scandens (Plant) Rel Props:Reference: