[(1R,2R,5R,6R,10S,13S,14S,16S)-16-[(1R)-1-acetyloxy-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] 2,3-dimethylbut-2-enoate

Details

• Internal ID: 247dca4d-ead6-49ee-b821-cc812994c00d
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans
• IUPAC Name: [(1R,2R,5R,6R,10S,13S,14S,16S)-16-[(1R)-1-acetyloxy-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] 2,3-dimethylbut-2-enoate
• SMILES (Canonical): CC(=C(C)C(=O)OC1C2C=C3C(CCC4(C3CC(=O)OC4C5=COC=C5)C)C(C2=O)(C(C1(C)C)C(C(=O)OC)OC(=O)C)C)C
• SMILES (Isomeric): CC(=C(C)C(=O)O[C@H]1[C@@H]2C=C3[C@@H](CC[C@@]4([C@H]3CC(=O)O[C@H]4C5=COC=C5)C)[C@@](C2=O)([C@H](C1(C)C)[C@H](C(=O)OC)OC(=O)C)C)C
• InChI: InChI=1S/C35H44O10/c1-17(2)18(3)31(39)45-30-22-14-21-23(10-12-34(7)24(21)15-25(37)44-29(34)20-11-13-42-16-20)35(8,28(22)38)27(33(30,5)6)26(32(40)41-9)43-19(4)36/h11,13-14,16,22-24,26-27,29-30H,10,12,15H2,1-9H3/t22-,23-,24+,26-,27+,29+,30+,34-,35-/m1/s1
• InChI Key: ISPGZIUKMNZQID-YJKRHCIASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₄O₁₀
• Molecular Weight: 624.70 g/mol
• Exact Mass: 624.29344760 g/mol
• Topological Polar Surface Area (TPSA): 135.00 Ų
• XlogP: 4.90

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.01%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.53%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.08%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	94.10%	90.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	93.64%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.29%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.23%	99.23%
CHEMBL2581	P07339	Cathepsin D	89.07%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.60%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.19%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.88%	89.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.77%	94.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.54%	86.33%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.59%	92.88%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	83.57%	80.96%
CHEMBL5255	O00206	Toll-like receptor 4	83.57%	92.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.97%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.78%	92.62%
CHEMBL5028	O14672	ADAM10	81.42%	97.50%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.28%	95.71%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.50%	97.25%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.03%	95.50%

Plants that contains it

• Swietenia mahagoni

Cross-Links

• PubChem: 163000681
• LOTUS: LTS0204568
• wikiData: Q105119690