(1R,4R,7S,9R,11R)-1-benzoyl-11-[(2E,6E)-3,8-dimethylnona-2,6-dienyl]-4-hydroxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-6,6,13,13-tetramethyl-5-oxatetracyclo[7.3.1.03,7.04,11]tridecane-2,12-dione

Details

• Internal ID: 5f8aa574-6250-483d-a422-d1a531d6812f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: (1R,4R,7S,9R,11R)-1-benzoyl-11-[(2E,6E)-3,8-dimethylnona-2,6-dienyl]-4-hydroxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-6,6,13,13-tetramethyl-5-oxatetracyclo[7.3.1.03,7.04,11]tridecane-2,12-dione
• SMILES (Canonical): CC(C)C=CCCC(=CCC12CC3CC4C(OC1(C4(C(=O)C(C2=O)(C3(C)C)C(=O)C5=CC=CC=C5)C=CC(C)(C)O)O)(C)C)C
• SMILES (Isomeric): CC(C)/C=C/CC/C(=C/C[C@]12C[C@H]3C[C@@H]4C(O[C@]1(C4(C(=O)[C@](C2=O)(C3(C)C)C(=O)C5=CC=CC=C5)/C=C/C(C)(C)O)O)(C)C)/C
• InChI: InChI=1S/C39H52O6/c1-25(2)15-13-14-16-26(3)19-20-36-24-28-23-29-35(8,9)45-39(36,44)37(29,22-21-33(4,5)43)32(42)38(31(36)41,34(28,6)7)30(40)27-17-11-10-12-18-27/h10-13,15,17-19,21-22,25,28-29,43-44H,14,16,20,23-24H2,1-9H3/b15-13+,22-21+,26-19+/t28-,29-,36-,37?,38+,39-/m1/s1
• InChI Key: VRQFNQKOVADTLH-NWOPUBSFSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₅₂O₆
• Molecular Weight: 616.80 g/mol
• Exact Mass: 616.37638937 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 6.60

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.20%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.86%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.46%	85.14%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	94.75%	91.07%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.10%	86.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	93.73%	94.62%
CHEMBL221	P23219	Cyclooxygenase-1	93.69%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.15%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.87%	82.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.96%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	91.13%	93.00%
CHEMBL2581	P07339	Cathepsin D	90.97%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	90.31%	91.49%
CHEMBL2535	P11166	Glucose transporter	89.89%	98.75%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.72%	89.34%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.43%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	87.24%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.12%	99.23%
CHEMBL5028	O14672	ADAM10	85.11%	97.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.43%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.04%	97.09%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	84.02%	85.11%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.83%	95.50%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	81.70%	94.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.36%	97.14%

Plants that contains it

• Hypericum henryi

Cross-Links

• PubChem: 122178958
• LOTUS: LTS0074213
• wikiData: Q105291914