Graveolide

Graveolide

SCHEMBL31279270

C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3CCC(=O)[C@@]3(C)C[C@H]12

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Full drug profile on Sugi Atlas →

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ PTGS2 P35354 3/20 0.59
▸ MAPT P10636 3/20 0.57
▸ RAB9A P51151 3/20 0.57
▸ NPC1 O15118 2/20 0.57
▸ XBP1 P17861 2/20 0.57
▸ HTT P42858 2/20 0.57
▸ MDM2 Q00987 2/20 0.57
▸ PKM P14618 1/20 0.47
▸ RECQL P46063 1/20 0.47
▸ TDP1 Q9NUW8 2/20 0.41
▸ CYP2D6 P10635 1/20 0.41
▸ CYP2C9 P11712 1/20 0.41
▸ CYP2C19 P33261 1/20 0.41
▸ STAT3 P40763 1/20 0.41
▸ NLRP3 Q96P20 1/20 0.41
▸ CYP3A4 P08684 1/20 0.41
▸ TERT O14746 1/20 0.38
▸ ALDH1A1 P00352 1/20 0.38
▸ GLA P06280 1/20 0.38
▸ POLB P06746 1/20 0.38

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
Confertin SCHEMBL30139341 1.00 PTGS2 (0.59) PTGS2MAPTRAB9ANPC1XBP1
SCHEMBL30402377 0.82 MAPT (0.55) PTGS2MAPTRAB9ANPC1XBP1
Pseudoguaianolide SCHEMBL31387995 0.75 PTGS2 (0.55) PTGS2MAPTRAB9ANPC1XBP1
Burrodin SCHEMBL30072218 0.74 PTGS2 (1.00) PTGS2MAPTRAB9ANPC1XBP1
SCHEMBL31626700 0.74 PTGS2 (0.59) PTGS2MAPTRAB9ANPC1XBP1
SCHEMBL28044817 0.74 PTGS2 (0.59) PTGS2MAPTRAB9ANPC1XBP1
Aromaticin SCHEMBL23601536 0.73 MAPT (1.00) PTGS2MAPTRAB9ANPC1XBP1
Carpesiolin SCHEMBL10099626 0.73 MAPT (0.59) PTGS2MAPTRAB9ANPC1XBP1
Carpesiolin SCHEMBL21214080 0.73 MAPT (0.59) PTGS2MAPTRAB9ANPC1XBP1
Aromaticin SCHEMBL22198794 0.73 MAPT (1.00) PTGS2MAPTRAB9ANPC1XBP1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-119112731-A Inula helveticus extract and preparation method and application thereof 南京中医药大学 2024-12-13 — — CN claimed
CN-119112731-A Inula helveticus extract and preparation method and application thereof 南京中医药大学 2024-12-13 — — CN disclosed
CN-119112731-A Inula helveticus extract and preparation method and application thereof 南京中医药大学 2024-12-13 — — CN disclosed
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