Hexanoate

Hexanoate

SCHEMBL4090516

CCCCCC(=O)O.COc1cc(C)ccc1O

nearest known ligand 0.59

Full drug profile on Sugi Atlas →

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
CYP1A2 P05177 2/20 0.58
CYP3A4 P08684 2/20 0.58
CYP2C9 P11712 2/20 0.58
CYP2C19 P33261 2/20 0.58
CYP2C8 P10632 1/20 0.58
CYP2B6 P20813 1/20 0.58
ALDH1A1 P00352 2/20 0.55
CYP2D6 P10635 1/20 0.55
HPGD P15428 1/20 0.55
ALOX15 P16050 1/20 0.55
BLM P54132 1/20 0.55
PMP22 Q01453 1/20 0.55
HTR1A P08908 1/20 0.55
GAA P10253 3/20 0.54
TDP1 Q9NUW8 2/20 0.54
L3MBTL1 Q9Y468 1/20 0.54
TRPV1 Q8NER1 1/20 0.52
TSHR P16473 1/20 0.51
NFKB1 P19838 1/20 0.51

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.

Compoundsimilaritytop predictedshared targets
Stearic Acid SCHEMBL27937183 0.97 CYP1A2 (0.59) CYP1A2CYP3A4CYP2C9CYP2C19CYP2C8
Valeric Acid SCHEMBL15092947 0.95 GAA (0.53) CYP1A2CYP3A4CYP2C9CYP2C19CYP2C8
Butyric Acid SCHEMBL4090517 0.91 TSHR (0.54) CYP1A2CYP3A4CYP2C9CYP2C19CYP2C8
Propionic Acid SCHEMBL4084212 0.86 GAA (0.58) CYP1A2ALDH1A1BLMGAATDP1
Dodecanoate SCHEMBL109696 0.85 HTT (0.68) CYP1A2CYP3A4CYP2C9CYP2C19CYP2C8
Vanillin SCHEMBL891409 0.83 ALDH1A1 (0.66) CYP1A2CYP3A4CYP2C9CYP2C19CYP2C8
Glycolic Acid SCHEMBL10811061 0.83 GAA (0.58) CYP1A2CYP2C9CYP2C19ALDH1A1CYP2D6
Palmitic Acid SCHEMBL891192 0.82 ALDH1A1 (0.64) CYP1A2CYP3A4CYP2C9CYP2C19CYP2C8
Nonanoate SCHEMBL1553294 0.82 CYP1A2 (0.65) CYP1A2CYP3A4CYP2C9CYP2C19CYP2C8
Dodecanoate SCHEMBL891292 0.82 ALDH1A1 (0.64) CYP1A2CYP3A4CYP2C9CYP2C19CYP2C8

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 4 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2237683-B1 METHOD OF FLAVORING GIVAUDAN SA (CH) 2015-11-11 EP claimed
EP-2237683-B1 METHOD OF FLAVORING GIVAUDAN SA (CH) 2015-11-11 EP disclosed
US-20130177688-A1 Method of Flavoring GIVAUDAN S.A. (CH) 2013-07-11 US disclosed
US-20090186138-A1 Method of Flavoring GIVAUDAN SA (CH) 2009-07-23 US disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20090186138-A1 Method of Flavoring TAS2R5, TAS2R50, TAS2R10 CYP1A2 2087/4885CYP3A4 1029/4885CYP2C9 363/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.