3Beta,7Beta-Diacetoxydeoxodeacetoxydeoxydihydrogedunin

3Beta,7Beta-Diacetoxydeoxodeacetoxydeoxydihydrogedunin

SCHEMBL10019457

CC(=O)OC1CC[C@@]2(C)C(C[C@H](OC(C)=O)[C@@]3(C)C4=CC(=O)OC(c5ccoc5)[C@]4(C)CCC23)C1(C)C

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Full drug profile on Sugi Atlas →

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
▸ CYP3A4 P08684 12/20 1.00
▸ SLCO1B3 Q9NPD5 8/20 1.00
▸ SLCO1B1 Q9Y6L6 8/20 1.00
▸ USP2 O75604 8/20 1.00
▸ SMN1; SMN2 Q16637 4/20 1.00
▸ TP53 P04637 4/20 1.00
▸ ALDH1A1 P00352 3/20 1.00
▸ MAPT P10636 3/20 1.00
▸ TDP1 Q9NUW8 2/20 1.00
▸ HPGD P15428 1/20 0.74
▸ MAPK1 P28482 1/20 0.74
▸ LMNA P02545 1/20 0.54
▸ APEX1 P27695 1/20 0.54

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
3Beta,7Beta-Diacetoxydeoxodeacetoxydeoxydihydrogedunin SCHEMBL10019459 1.00 CYP3A4 (1.00) CYP3A4SLCO1B3SLCO1B1USP2SMN1; SMN2
3Beta,7Beta-Diacetoxydeoxodeacetoxydeoxydihydrogedunin SCHEMBL9975312 1.00 CYP3A4 (1.00) CYP3A4SLCO1B3SLCO1B1USP2SMN1; SMN2
3Beta,7Beta-Diacetoxydeoxodeacetoxydeoxydihydrogedunin SCHEMBL13424844 1.00 CYP3A4 (1.00) CYP3A4SLCO1B3SLCO1B1USP2SMN1; SMN2
3Beta,7Beta-Diacetoxydeoxodeacetoxydeoxydihydrogedunin SCHEMBL13424841 1.00 CYP3A4 (1.00) CYP3A4SLCO1B3SLCO1B1USP2SMN1; SMN2
3Beta,7Beta-Diacetoxydeoxodeacetoxydeoxydihydrogedunin SCHEMBL13424818 1.00 CYP3A4 (1.00) CYP3A4SLCO1B3SLCO1B1USP2SMN1; SMN2
3Beta,7Beta-Diacetoxydeoxodeacetoxydeoxydihydrogedunin SCHEMBL14196987 1.00 CYP3A4 (1.00) CYP3A4SLCO1B3SLCO1B1USP2SMN1; SMN2
SCHEMBL800981 0.93 CYP3A4 (1.00) CYP3A4SLCO1B3SLCO1B1USP2SMN1; SMN2
SCHEMBL10019460 0.93 CYP3A4 (1.00) CYP3A4SLCO1B3SLCO1B1USP2SMN1; SMN2
SCHEMBL14196982 0.93 CYP3A4 (1.00) CYP3A4SLCO1B3SLCO1B1USP2SMN1; SMN2
SCHEMBL10019453 0.90 CYP3A4 (0.81) CYP3A4SLCO1B3SLCO1B1USP2SMN1; SMN2

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
US-8114619-B2 Methods for diagnosis and optimizing treatment of multiple sclerosis THE JOHNS HOPKINS UNIVERSITY (US) 2012-02-14 — — US disclosed
US-8114619-B2 Methods for diagnosis and optimizing treatment of multiple sclerosis THE JOHNS HOPKINS UNIVERSITY (US) 2012-02-14 — — US disclosed
US-20100137420-A1 Methods and Compositions for Diagnosis and Treatment of Multiple Sclerosis NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2010-06-03 — — 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-20100137420-A1 Methods and Compositions for Diagnosis and Treatment of Multiple Sclerosis CTSB, CSTB, CTSG CYP3A4 4717/4885SLCO1B3 3124/4885SLCO1B1 3062/4885

“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.

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