SCHEMBL4456739

SCHEMBL4456739

C[C@@H]1C(=O)[C@@H](O)[C@H]2[C@@](C)(CO)CCC[C@]2(C)[C@@]1(O)CCc1ccoc1

nearest known ligand 0.60

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 2/20 0.60
MAPT P10636 2/20 0.60
USP2 O75604 1/20 0.46
CYP3A4 P08684 1/20 0.46
HSD17B10 Q99714 1/20 0.46
SULT1E1 P49888 1/20 0.36
NR1H4 Q96RI1 2/20 0.36
ERAP1 Q9NZ08 2/20 0.34
SOD1 P00441 1/20 0.31

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
Marrubenol SCHEMBL4450048 0.83 ALDH1A1 (0.53) ALDH1A1MAPTUSP2CYP3A4HSD17B10
SCHEMBL4460072 0.79 ALDH1A1 (0.61) ALDH1A1MAPTUSP2CYP3A4HSD17B10
SCHEMBL13446725 0.75 ALDH1A1 (1.00) ALDH1A1MAPTUSP2CYP3A4HSD17B10
SCHEMBL26472022 0.71 ALDH1A1 (0.53) ALDH1A1MAPTUSP2CYP3A4HSD17B10
SCHEMBL19766903 0.71 ALDH1A1 (0.51) ALDH1A1MAPTUSP2CYP3A4HSD17B10
SCHEMBL26472020 0.71 ALDH1A1 (0.55) ALDH1A1MAPTUSP2CYP3A4HSD17B10
SCHEMBL13446726 0.70 ALDH1A1 (0.72) ALDH1A1MAPTUSP2CYP3A4HSD17B10
SCHEMBL13446720 0.70 ALDH1A1 (0.72) ALDH1A1MAPTUSP2CYP3A4HSD17B10
Rotundifuran SCHEMBL6233092 0.67 ALDH1A1 (0.56) ALDH1A1MAPTUSP2CYP3A4HSD17B10
SCHEMBL17301626 0.67 ALDH1A1 (0.50) ALDH1A1MAPTUSP2CYP3A4HSD17B10

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.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-1997045099-A1 USE OF LABDANUM FURANOID DITERPENOIDS FOR PREPARING COSMETIC OR PHARMACEUTICAL AND SKIN CELL CULTURE MEDIA COMPOSITIONS LVMH RECHERCHE (FR) 1997-12-04 WO claimed
US-8865229-B2 Marrubiin and composition for reducing snoring, package and method PURANOX MEDICAL B.V. (NL) 2014-10-21 US disclosed
US-20110305780-A1 Marrubiin and composition for reducing snoring, package and method PURANOX MEDICAL B.V. (NL) 2011-12-15 US disclosed
EP-1915166-B1 MARRUBIIN AND COMPOSITION FOR REDUCING SNORING, PACKAGE AND METHOD PURANOX MEDICAL B V (NL) 2009-05-20 EP disclosed
US-20080305192-A1 Marrubiin and Composition For Reducing Snoring, Package and Method PURANOX MEDICAL B.V. (NL) 2008-12-11 US disclosed
CN-101257913-A Marrubiin and composition for reducing snoring, package and method PURANOX MEDICAL B V (NL) 2008-09-03 CN disclosed
EP-1915166-A2 MARRUBIIN AND COMPOSITION FOR REDUCING SNORING, PACKAGE AND METHOD Puranox Medical B.V. (NL) 2008-04-30 EP disclosed
WO-2007018432-A2 MARRUBIIN AND COMPOSITION FOR REDUCING SNORING, PACKAGE AND METHOD PURANOX MEDICAL B.V. (NL) 2007-02-15 WO 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 (2 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-20080305192-A1 Marrubiin and Composition For Reducing Snoring, Package and Method NISCH, UTRN, MTPN ALDH1A1 1660/4885MAPT 4300/4885USP2 3949/4885
US-20110305780-A1 Marrubiin and composition for reducing snoring, package and method NISCH, UTRN, MTPN ALDH1A1 1738/4885MAPT 4275/4885USP2 4038/4885

“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.