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

Details

• Internal ID: 873d05fd-003c-4947-9804-22116f94536c
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans
• IUPAC Name: [(1R,2S,5R,6R,10S,13S,14R,16S)-6-(furan-3-yl)-16-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] (Z)-2-methylbut-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)O)C
• SMILES (Isomeric): C/C=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)O)C
• InChI: InChI=1S/C32H40O9/c1-8-16(2)28(36)41-27-19-13-18-20(32(6,25(19)35)24(30(27,3)4)23(34)29(37)38-7)9-11-31(5)21(18)14-22(33)40-26(31)17-10-12-39-15-17/h8,10,12-13,15,19-21,23-24,26-27,34H,9,11,14H2,1-7H3/b16-8-/t19-,20+,21+,23-,24+,26+,27-,31-,32-/m1/s1
• InChI Key: MMUSWMCGLGFCKL-GFQLSHAKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₀O₉
• Molecular Weight: 568.70 g/mol
• Exact Mass: 568.26723285 g/mol
• Topological Polar Surface Area (TPSA): 129.00 Ų
• XlogP: 3.70

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.37%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.78%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	97.42%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.13%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.75%	89.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	89.71%	92.88%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.57%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.94%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.30%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.42%	82.69%
CHEMBL2581	P07339	Cathepsin D	87.38%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.28%	86.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.73%	100.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.07%	91.24%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.70%	94.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.45%	93.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.16%	92.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.75%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.33%	97.25%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.32%	93.03%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.28%	97.14%
CHEMBL340	P08684	Cytochrome P450 3A4	81.01%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.65%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.40%	91.07%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	80.21%	80.96%

Plants that contains it

• Swietenia mahagoni

Cross-Links

• PubChem: 163187347
• LOTUS: LTS0123509
• wikiData: Q105168087