Obtusilin

Details

• Internal ID: c5e62883-9179-443c-8041-77e300ae1b45
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES (Canonical): CC1CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C(=O)O
• SMILES (Isomeric): C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O
• InChI: InChI=1S/C30H46O4/c1-17-8-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)16-20(31)24-27(5)11-10-22(32)26(3,4)21(27)9-12-29(24,28)7/h16-18,21-24,32H,8-15H2,1-7H3,(H,33,34)/t17-,18+,21+,22+,23+,24-,27+,28-,29-,30+/m1/s1
• InChI Key: MDQJVSLVPQYJLP-HUWCOUCRSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₆O₄
• Molecular Weight: 470.70 g/mol
• Exact Mass: 470.33960994 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 6.30

Synonyms

• 11-keto-ursolic acid
• CHEMBL603710
• 105870-59-5
• (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxylic acid
• BDBM50307108
• HY-N12162
• AKOS016036263
• FS-7056
• PD179293
• CS-0892623

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.49%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	92.50%	90.17%
CHEMBL2581	P07339	Cathepsin D	91.50%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.68%	91.11%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	88.45%	94.78%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.88%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.78%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.75%	97.09%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	86.70%	85.30%
CHEMBL340	P08684	Cytochrome P450 3A4	85.92%	91.19%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.31%	93.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.95%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.55%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.11%	100.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.15%	93.03%

Plants that contains it

• Plumeria obtusa

Cross-Links

• PubChem: 21671982
• LOTUS: LTS0237786
• wikiData: Q105161910