Predicted protein targets (top 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | HAO1 | Q9UJM8 | 1/20 | 0.42 |
| ▸ | CYP1A2 | P05177 | 2/20 | 0.41 |
| ▸ | ALDH1A1 | P00352 | 9/20 | 0.37 |
| ▸ | MAPT | P10636 | 6/20 | 0.37 |
| ▸ | CYP3A4 | P08684 | 5/20 | 0.37 |
| ▸ | HSD17B10 | Q99714 | 2/20 | 0.37 |
| ▸ | SLCO1B3 | Q9NPD5 | 2/20 | 0.37 |
| ▸ | SLCO1B1 | Q9Y6L6 | 2/20 | 0.37 |
| ▸ | TDP1 | Q9NUW8 | 2/20 | 0.37 |
| ▸ | HPGD | P15428 | 1/20 | 0.37 |
| ▸ | RARB | P10826 | 7/20 | 0.36 |
| ▸ | RARG | P13631 | 7/20 | 0.36 |
| ▸ | RXRA | P19793 | 6/20 | 0.36 |
| ▸ | RARA | P10276 | 6/20 | 0.36 |
| ▸ | PTGS1 | P23219 | 4/20 | 0.36 |
| ▸ | RXRB | P28702 | 2/20 | 0.36 |
| ▸ | RXRG | P48443 | 2/20 | 0.36 |
| ▸ | RORC | P51449 | 2/20 | 0.36 |
| ▸ | ADORA3 | P0DMS8 | 2/20 | 0.36 |
| ▸ | MAPK1 | P28482 | 2/20 | 0.36 |
Click a target to see other patent compounds predicted against it — the reverse direction, in place.
Similar compounds — the chemically nearest patent molecules
Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.
| Compound | similarity | top predicted | shared targets | |
|---|---|---|---|---|
| SCHEMBL11467133 | 0.88 | HAO1 (0.41) | HAO1CYP1A2ALDH1A1MAPTCYP3A4 | |
| SCHEMBL17129798 | 0.82 | CYP1A2 (0.44) | HAO1CYP1A2ALDH1A1MAPTCYP3A4 | |
| SCHEMBL11861435 | 0.82 | HAO1 (0.40) | HAO1CYP1A2ALDH1A1MAPTCYP3A4 | |
| SCHEMBL1782075 | 0.80 | CYP1A2 (0.47) | HAO1CYP1A2ALDH1A1MAPTCYP3A4 | |
| SCHEMBL11226671 | 0.79 | CYP1A2 (0.41) | HAO1CYP1A2ALDH1A1MAPTCYP3A4 | |
| SCHEMBL28960507 | 0.79 | HAO1 (0.36) | HAO1CYP1A2ALDH1A1MAPTCYP3A4 | |
| SCHEMBL18308880 | 0.78 | CYP1A2 (0.41) | HAO1CYP1A2ALDH1A1MAPTCYP3A4 | |
| SCHEMBL26733276 | 0.78 | CYP1A2 (0.41) | HAO1CYP1A2ALDH1A1MAPTCYP3A4 | |
| SCHEMBL8034537 | 0.77 | CYP1A2 (0.49) | HAO1CYP1A2ALDH1A1MAPTCYP3A4 | |
| SCHEMBL11316448 | 0.77 | CYP1A2 (0.40) | HAO1CYP1A2ALDH1A1MAPTCYP3A4 |
Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.
Patent provenance — the patents this molecule appears in, and who filed them
Claimed or disclosed in 8 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-4271853-A | Use for augmenting or enhancing the aroma and taste of smoking tobacco and smoking tobacco articles by adding thereto 1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-1,3-butanedione | INTERNATIONAL FLAVORS & FRAGRANCES INC. (US) | 1981-06-09 | — | — | US | disclosed |
| US-4235247-A | IN SMOKING TOBACCO | INTERNATIONAL FLAVORS & FRAGRANCES INC. (US) | 1980-11-25 | — | — | US | disclosed |
| US-4228026-A | DETERGENT AROMA | INTERNATIONAL FLAVORS & FRAGRANCES INC. (US) | 1980-10-14 | — | — | US | disclosed |
| US-4174286-A | 1-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-1,3-butanedione and organoleptic uses thereof | INTERNATIONAL FLAVORS & FRAGRANCES INC. (US) | 1979-11-13 | — | — | US | disclosed |
| US-4167497-A | 1-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-1,3-butanedione and perfume compositions | INTERNATIONAL FLAVORS & FRAGRANCES INC. (US) | 1979-09-11 | — | — | US | disclosed |
| US-4157351-A | 1-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-1,3-butanedione and organoleptic uses thereof | INTERNATIONAL FLAVORS & FRAGRANCES INC. (US) | 1979-06-05 | — | — | US | disclosed |
| US-4157350-A | Process for preparing 1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-1,3-butanedione and intermediates | INTERNATIONAL FLAVORS & FRAGRANCES INC. (US) | 1979-06-05 | — | — | US | disclosed |
| US-3968161-A | MULTISTAGE | FIRMENICH S.A. (CH) | 1976-07-06 | — | — | US | disclosed |