(1S,2S,5R,7R,9R,11S)-9-benzoyl-11-[(6E)-3,8-dimethylnona-2,6-dienyl]-4,4,8,8-tetramethyl-2-(2-methylprop-1-enyl)-3-oxatetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione

Details

• Internal ID: d5138374-1961-4ec7-a47b-e5d8045b1bec
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: (1S,2S,5R,7R,9R,11S)-9-benzoyl-11-[(6E)-3,8-dimethylnona-2,6-dienyl]-4,4,8,8-tetramethyl-2-(2-methylprop-1-enyl)-3-oxatetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione
• SMILES (Canonical): CC(C)C=CCCC(=CCC12CC3CC4C(OC(C4(C1=O)C(=O)C(C2=O)(C3(C)C)C(=O)C5=CC=CC=C5)C=C(C)C)(C)C)C
• SMILES (Isomeric): CC(C)/C=C/CCC(=CC[C@]12C[C@H]3C[C@@H]4[C@@](C1=O)([C@@H](OC4(C)C)C=C(C)C)C(=O)[C@](C2=O)(C3(C)C)C(=O)C5=CC=CC=C5)C
• InChI: InChI=1S/C39H50O5/c1-24(2)15-13-14-16-26(5)19-20-37-23-28-22-29-36(8,9)44-30(21-25(3)4)38(29,32(37)41)34(43)39(33(37)42,35(28,6)7)31(40)27-17-11-10-12-18-27/h10-13,15,17-19,21,24,28-30H,14,16,20,22-23H2,1-9H3/b15-13+,26-19?/t28-,29+,30+,37+,38+,39+/m1/s1
• InChI Key: NQIJROSKTOJIMN-NWRKJADMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₅₀O₅
• Molecular Weight: 598.80 g/mol
• Exact Mass: 598.36582469 g/mol
• Topological Polar Surface Area (TPSA): 77.50 Ų
• XlogP: 8.70

Synonyms

There are no found synonyms.

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.51%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.36%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.35%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.33%	97.25%
CHEMBL2581	P07339	Cathepsin D	93.14%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.94%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.49%	85.14%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	91.18%	95.50%
CHEMBL2535	P11166	Glucose transporter	90.04%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.98%	99.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.53%	93.00%
CHEMBL3401	O75469	Pregnane X receptor	86.96%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.75%	99.23%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.60%	96.00%
CHEMBL221	P23219	Cyclooxygenase-1	86.20%	90.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.07%	89.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.41%	82.69%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	84.67%	85.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.57%	96.61%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.00%	97.14%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.10%	91.07%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.90%	97.09%

Plants that contains it

• Hypericum henryi

Cross-Links

• PubChem: 162819395
• LOTUS: LTS0239689
• wikiData: Q105183886