Obtusalin

Details

• Internal ID: babb4420-88de-42a8-adb6-0579c74cb118
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1S,3aR,5aR,5bR,7aR,9S,11aR,11bR,13bS)-5a-(hydroxymethyl)-3a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysen-9-ol
• SMILES (Canonical): CC(C)C1CCC2(C1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2)CO)C)(C)C)O)C)C
• SMILES (Isomeric): CC(C)[C@@H]1CC[C@]2([C@H]1C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)CO)C)(C)C)O)C)C
• InChI: InChI=1S/C30H50O2/c1-19(2)20-10-13-27(5)16-17-30(18-31)21(25(20)27)8-9-23-28(6)14-12-24(32)26(3,4)22(28)11-15-29(23,30)7/h8,19-20,22-25,31-32H,9-18H2,1-7H3/t20-,22-,23+,24-,25+,27+,28-,29+,30-/m0/s1
• InChI Key: HRQKASMTNHWIHD-FQCCYSHTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₀O₂
• Molecular Weight: 442.70 g/mol
• Exact Mass: 442.381080833 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 7.60

Synonyms

• EX-A6621
• HY-N10474
• CS-0541815

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	96.08%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.47%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.29%	94.45%
CHEMBL2581	P07339	Cathepsin D	92.01%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	91.22%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.49%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.40%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.01%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.67%	82.69%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.03%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.52%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	85.75%	95.93%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.73%	93.99%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.22%	95.89%

Plants that contains it

• Plumeria obtusa

Cross-Links

• PubChem: 14414398
• LOTUS: LTS0040865
• wikiData: Q105032778