methyl 2-[(1S,3R,4R,5S,7S,8R,10R,11S,12S,13S)-5,11-diacetyloxy-13-(furan-3-yl)-4-hydroxy-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecan-7-yl]acetate

Details

• Internal ID: a9b256a2-baa2-425b-8541-bbff82091618
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: methyl 2-[(1S,3R,4R,5S,7S,8R,10R,11S,12S,13S)-5,11-diacetyloxy-13-(furan-3-yl)-4-hydroxy-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecan-7-yl]acetate
• SMILES (Canonical): CC(=O)OC1C(C2C(C(C1(C)C)CC(=O)OC)(C(=O)C3C(C4(C(OC(=O)CC4(C3=C)O2)C5=COC=C5)C)OC(=O)C)C)O
• SMILES (Isomeric): CC(=O)O[C@H]1[C@H]2C(=C)[C@@]3([C@@]1([C@@H](OC(=O)C3)C4=COC=C4)C)O[C@H]5[C@H]([C@H](C([C@@H]([C@]5(C2=O)C)CC(=O)OC)(C)C)OC(=O)C)O
• InChI: InChI=1S/C31H38O12/c1-14-21-23(37)29(6)18(11-19(34)38-8)28(4,5)26(41-16(3)33)22(36)27(29)43-31(14)12-20(35)42-24(17-9-10-39-13-17)30(31,7)25(21)40-15(2)32/h9-10,13,18,21-22,24-27,36H,1,11-12H2,2-8H3/t18-,21-,22-,24-,25-,26+,27-,29-,30+,31-/m0/s1
• InChI Key: ZGQNKBIGOMJGEJ-JURYPYIWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₃₈O₁₂
• Molecular Weight: 602.60 g/mol
• Exact Mass: 602.23632664 g/mol
• Topological Polar Surface Area (TPSA): 165.00 Ų
• XlogP: 1.10

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	99.48%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.38%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.12%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	97.81%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.72%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.68%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	87.62%	94.73%
CHEMBL3437	Q16853	Amine oxidase, copper containing	87.56%	94.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	87.29%	94.80%
CHEMBL2581	P07339	Cathepsin D	85.90%	98.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.69%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.47%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.93%	97.09%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.83%	91.07%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.02%	95.56%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.55%	97.28%
CHEMBL5028	O14672	ADAM10	82.52%	97.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.94%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.89%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.11%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.65%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.39%	94.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.20%	100.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.17%	91.24%
CHEMBL221	P23219	Cyclooxygenase-1	80.14%	90.17%
CHEMBL255	P29275	Adenosine A2b receptor	80.12%	98.59%

Plants that contains it

• Cipadessa baccifera

Cross-Links

• PubChem: 122179342
• LOTUS: LTS0078477
• wikiData: Q105375366