Betulin

SCHEMBL8585645

C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.CC(=O)O.CCO

nearest known ligand 0.91

Known targets — ChEMBL curated mechanism

ADRA2A ADRA2B ADRA2C ADRB2 AGTR1 AVPR1A AVPR1B AVPR2 BDKRB2 CALCR CHRNA3 CHRNB4 ESR1 ESR2 GHSR GNRHR GSC1 HSPA8 MALT1 MC1R MC4R NOS1 NOS2 NOS3 OPRK1 OXTR RAMP1 RAMP2 RAMP3 SCN5A SSTR1 SSTR2 SSTR3 SSTR4 SSTR5 dacA dacB dacC folP ftsI mrcA mrcB mrdA rplA rplB rplC rplD rplE rplF rplJ rplK rplL rplM rplN rplO rplP rplQ rplR rplS rplT rplU rplV rplW rplX rplY rpmA rpmB rpmC rpmD rpmE rpmF rpmG rpmH rpmI rpmJ rpsA rpsB rpsC rpsD rpsE rpsF rpsG rpsH rpsI rpsJ rpsK rpsL rpsM rpsN rpsO rpsP rpsQ rpsR rpsS rpsT rpsU ykgM ykgO

The experimentally established mechanism targets of Betulin. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.

Predicted protein targets (top 20)

	gene	UniProt	supporting neighbours	confidence
▸	PTPN1	P18031	4/20	0.91

▸	USP2	O75604	2/20	0.91

▸	LMNA	P02545	2/20	0.91

▸	HIF1A	Q16665	2/20	0.91

▸	NT5E	P21589	2/20	0.91

▸	TOP2A	P11388	2/20	0.91

▸	RELA	Q04206	1/20	0.91

▸	ALB	P02768	3/20	0.73

▸	GPBAR1	Q8TDU6	2/20	0.73

▸	RORC	P51449	2/20	0.73

▸	AKR1B10	O60218	1/20	0.73

▸	POLB	P06746	1/20	0.73

▸	GLI1	P08151	1/20	0.73

▸	AKR1B1	P15121	1/20	0.73

▸	DPP4	P27487	1/20	0.73

▸	SAE1	Q9UBE0	1/20	0.73

▸	UBA2	Q9UBT2	1/20	0.73

▸	PTGES	O14684	2/20	0.68

▸	CES2	O00748	2/20	0.67

▸	CES1	P23141	2/20	0.67

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.

Compound	similarity	top predicted	shared targets
Betulin SCHEMBL4430413	0.99	PTPN1 (0.92)	PTPN1USP2LMNAHIF1ANT5E
Betulin SCHEMBL3768273	0.96	PTPN1 (0.98)	PTPN1USP2LMNAHIF1ANT5E
Betulin SCHEMBL9905923	0.95	PTPN1 (1.00)	PTPN1USP2LMNAHIF1ANT5E
Betulin SCHEMBL13908773	0.95	PTPN1 (1.00)	PTPN1USP2LMNAHIF1ANT5E
Betulin SCHEMBL13806589	0.95	PTPN1 (1.00)	PTPN1USP2LMNAHIF1ANT5E
Betulin SCHEMBL2733535	0.95	PTPN1 (1.00)	PTPN1USP2LMNAHIF1ANT5E
Betulin SCHEMBL15074885	0.95	PTPN1 (1.00)	PTPN1USP2LMNAHIF1ANT5E
Betulin SCHEMBL7749571	0.95	PTPN1 (1.00)	PTPN1USP2LMNAHIF1ANT5E
Betulin SCHEMBL20776118	0.95	PTPN1 (1.00)	PTPN1USP2LMNAHIF1ANT5E
Betulin SCHEMBL7215658	0.95	PTPN1 (1.00)	PTPN1USP2LMNAHIF1ANT5E

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

Patent	Title	Assignee	Published	Priority	Filing	Country	Status
WO-1998043936-A2	IMPROVED METHODS OF MANUFACTURING BETULINIC ACID	THE BOARD OF TRUSTEES OF THE UNIVERSITY OF ILLINOIS (US)	1998-10-08	—	—	WO	disclosed
US-5804575-A	Methods of manufacturing betulinic acid	THE BOARD OF TRUSTEES OF THE UNIVERSITY OF ILLINOIS (US)	1998-09-08	—	—	US	disclosed