⚠ Novel chemotype — no close known analogue (best Tanimoto < 0.3). Unexplored chemical space relative to ChEMBL.
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 | |
|---|---|---|---|---|
| SCHEMBL4633426 | 1.00 | — | — | |
| SCHEMBL14198994 | 1.00 | — | — | |
| SCHEMBL10595745 | 0.79 | ALDH1A1 (0.41) | — | |
| SCHEMBL27525255 | 0.79 | FAAH (0.31) | — | |
| SCHEMBL2710963 | 0.79 | — | — | |
| SCHEMBL1598833 | 0.79 | ALDH1A1 (0.41) | — | |
| SCHEMBL10583916 | 0.78 | — | — | |
| SCHEMBL28177202 | 0.78 | TSHR (0.35) | — | |
| SCHEMBL5697682 | 0.77 | — | — | |
| SCHEMBL448049 | 0.77 | ADRA2A (0.41) | — |
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 5 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-6833475-B2 | Using 4-oxo-2,6-dimethyl-hepanoic acid; lactonization; coconut flavor for alcoholic beverage | COUNCIL OF SCIENTIFIC & INDUSTRIAL RESEARCH (IN) | 2004-12-21 | — | — | US | disclosed |
| US-20030212281-A1 | Heptanonic acid and furanone compounds and compositions | COUNCIL OF SCIENTIFIC & INDUSTIRAL RESEARCH | 2003-11-13 | — | — | US | disclosed |
| US-6579992-B2 | Use for flavouring a wide range of food stuffs including baked goods, beverages, and confectionery | COUNCIL OF SCIENTIFIC & INDUSTRIAL RESEARCH (IN) | 2003-06-17 | — | — | US | disclosed |
| WO-2002079180-A1 | A METHOD FOR CONVERTING DIHYDROTAGETONE, A BIFUNCTIONAL ACYCLIC MONOTERPENE KETONE INTO 5-ISOBUTYL-3-METHYL-4,5-DIHYDRO-2(3H)-FURANONE AS A ANALOGUE OF NATURAL WHISKY LACTONE AND COCONUT ALDEHYDE | COUNCIL OF SCIENTIFIC AND INDUSTRIAL RESEARCH (IN) | 2002-10-10 | — | — | WO | disclosed |
| US-20020137949-A1 | Novel method for converting dihydrotagetone, a bifuctional acyclic monoterpene ketone, isolated from the plant species of tagetes, into a coconut flavoured two chiral centered compound 5-isobutyl-3-methyl-4,5-dihydro-2(3H)-furanone as a novel analogue of natural whisky lactone and coconut aldehyde | COUNCIL OF SCIENTIFIC & INDUSTRIAL RESEARCH (IN) | 2002-09-26 | — | — | US | disclosed |