3|A-Acetoxyurs-12-en-11-one

Details

• Internal ID: 8dd4ca2c-979f-4a33-a3cf-78c4678b4571
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate
• SMILES (Canonical): CC1CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CCC(C5(C)C)OC(=O)C)C)C)C2C1C)C)C
• 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)OC(=O)C)C)C)[C@@H]2[C@H]1C)C)C
• InChI: InChI=1S/C32H50O3/c1-19-10-13-29(6)16-17-31(8)22(26(29)20(19)2)18-23(34)27-30(7)14-12-25(35-21(3)33)28(4,5)24(30)11-15-32(27,31)9/h18-20,24-27H,10-17H2,1-9H3/t19-,20+,24+,25+,26+,27-,29-,30+,31-,32-/m1/s1
• InChI Key: JPJFFXBKQYGGMF-OPRPSYRCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₀O₃
• Molecular Weight: 482.70 g/mol
• Exact Mass: 482.37599545 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 8.50

Synonyms

• EX-A7100
• HY-N10600
• CS-0616908
• Urs-12-en-11-one, 3-(acetyloxy)-, (3|A)-
• 131071-69-7
• 2348-66-5
• Acetoxymethyl 3-acetoxy-10-(dimethylamino)-3'-oxo-3'H-spiro[benzo[c]xanthene-7,1'-isobenzofuran]-5'-carboxylate

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
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	96.46%	94.78%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	95.42%	82.69%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.93%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.78%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.39%	94.45%
CHEMBL2581	P07339	Cathepsin D	92.54%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.05%	95.56%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	87.81%	85.30%
CHEMBL340	P08684	Cytochrome P450 3A4	86.43%	91.19%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.32%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.62%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.34%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.21%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.03%	97.25%

Plants that contains it

• Boswellia sacra
• Dendrophthoe falcata
• Morus mesozygia
• Populus tremuloides
• Taraxacum platycarpum

Cross-Links

• PubChem: 10528813
• LOTUS: LTS0119014
• wikiData: Q105132845