[(3R,5S,8S,11S,12S,13S,15R,16S)-13-hydroxy-5-(hydroxymethyl)-2,11,12-trimethyl-6-oxo-7,17-dioxapentacyclo[10.3.1.13,15.05,15.08,13]heptadec-1-en-16-yl] (Z)-2-methylbut-2-enoate

Details

• Internal ID: 73d3d293-ca53-470e-9cdc-a2eccab8eee8
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: [(3R,5S,8S,11S,12S,13S,15R,16S)-13-hydroxy-5-(hydroxymethyl)-2,11,12-trimethyl-6-oxo-7,17-dioxapentacyclo[10.3.1.13,15.05,15.08,13]heptadec-1-en-16-yl] (Z)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1C2=C(C3CC4(C2(O3)CC5(C1(C(CCC5OC4=O)C)C)O)CO)C
• SMILES (Isomeric): C/C=C(/C)\C(=O)O[C@@H]1C2=C([C@H]3C[C@@]4([C@@]2(O3)C[C@@]5([C@]1([C@H](CC[C@@H]5OC4=O)C)C)O)CO)C
• InChI: InChI=1S/C24H32O7/c1-6-12(2)19(26)30-18-17-14(4)15-9-22(11-25)20(27)29-16-8-7-13(3)21(18,5)23(16,28)10-24(17,22)31-15/h6,13,15-16,18,25,28H,7-11H2,1-5H3/b12-6-/t13-,15+,16-,18+,21-,22+,23+,24+/m0/s1
• InChI Key: QBBBYGQGNJHPPR-IGHJNXSSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₂O₇
• Molecular Weight: 432.50 g/mol
• Exact Mass: 432.21480336 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 1.40

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	94.72%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.30%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.45%	89.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.26%	86.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.02%	95.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.89%	91.07%
CHEMBL340	P08684	Cytochrome P450 3A4	87.45%	91.19%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.35%	96.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.51%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.50%	86.33%
CHEMBL2581	P07339	Cathepsin D	84.35%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.31%	89.34%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.74%	96.21%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.73%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.63%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.07%	94.45%
CHEMBL1871	P10275	Androgen Receptor	81.97%	96.43%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.81%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.08%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.55%	99.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.47%	94.33%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	80.32%	80.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.19%	97.14%

Plants that contains it

• Ligularia sagitta

Cross-Links

• PubChem: 162986015
• LOTUS: LTS0199580
• wikiData: Q105217713