(1S,4S,12R,13R,14S,16S,17R)-17-hydroxy-17-(hydroxymethyl)-12-methyl-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-10-one

Details

• Internal ID: 694986f0-0bb6-4969-8608-b8e2d5f593d0
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (1S,4S,12R,13R,14S,16S,17R)-17-hydroxy-17-(hydroxymethyl)-12-methyl-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-10-one
• SMILES (Canonical): CC12CC(=O)C3=C(C1CCC45C2C(CC(C4)C(C5)(CO)O)OC6C(C(C(C(O6)CO)O)O)O)C=CO3
• SMILES (Isomeric): C[C@@]12CC(=O)C3=C([C@H]1CC[C@]45[C@H]2[C@H](C[C@H](C4)[C@](C5)(CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C=CO3
• InChI: InChI=1S/C26H36O10/c1-24-8-15(29)21-13(3-5-34-21)14(24)2-4-25-7-12(26(33,10-25)11-28)6-16(22(24)25)35-23-20(32)19(31)18(30)17(9-27)36-23/h3,5,12,14,16-20,22-23,27-28,30-33H,2,4,6-11H2,1H3/t12-,14-,16+,17-,18-,19+,20-,22+,23-,24-,25+,26+/m1/s1
• InChI Key: FNIBRRHOZLASGI-MYSLEATPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₆O₁₀
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.23084734 g/mol
• Topological Polar Surface Area (TPSA): 170.00 Ų
• XlogP: -0.10

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%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.44%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.10%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.73%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	94.31%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.79%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.02%	97.25%
CHEMBL1951	P21397	Monoamine oxidase A	91.90%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.53%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.39%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.35%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.95%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	89.52%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.13%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.36%	92.62%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.42%	96.21%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	85.28%	95.83%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	85.14%	97.33%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.86%	91.24%
CHEMBL4208	P20618	Proteasome component C5	82.83%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.82%	95.56%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.44%	92.88%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	82.08%	94.23%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.81%	86.92%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.76%	94.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.52%	97.14%
CHEMBL5255	O00206	Toll-like receptor 4	80.00%	92.50%

Plants that contains it

• Coffea pseudozanguebariae

Cross-Links

• PubChem: 162986112
• LOTUS: LTS0236570
• wikiData: Q104998309