Isariotin E

Details

• Internal ID: b928a35a-4d0e-4b3b-bed5-7b95c7de473f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: N-[(1S,2'R,3'S,5S,6S)-2'-hydroxy-4-oxospiro[7-oxabicyclo[4.1.0]hept-2-ene-5,5'-oxolane]-3'-yl]dodec-2-enamide
• SMILES (Canonical): CCCCCCCCCC=CC(=O)NC1CC2(C3C(O3)C=CC2=O)OC1O
• SMILES (Isomeric): CCCCCCCCCC=CC(=O)N[C@H]1C[C@@]2([C@@H]3[C@@H](O3)C=CC2=O)O[C@H]1O
• InChI: InChI=1S/C21H31NO5/c1-2-3-4-5-6-7-8-9-10-11-18(24)22-15-14-21(27-20(15)25)17(23)13-12-16-19(21)26-16/h10-13,15-16,19-20,25H,2-9,14H2,1H3,(H,22,24)/t15-,16-,19-,20+,21+/m0/s1
• InChI Key: UDCRDQXRAIZJAO-WPCMGHOJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₁NO₅
• Molecular Weight: 377.50 g/mol
• Exact Mass: 377.22022309 g/mol
• Topological Polar Surface Area (TPSA): 88.20 Ų
• XlogP: 3.60

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
CHEMBL221	P23219	Cyclooxygenase-1	98.01%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.60%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.37%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.36%	99.17%
CHEMBL299	P17252	Protein kinase C alpha	94.82%	98.03%
CHEMBL2581	P07339	Cathepsin D	94.62%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	92.33%	89.63%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.48%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.73%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	87.91%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.95%	89.34%
CHEMBL2996	Q05655	Protein kinase C delta	84.77%	97.79%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	83.18%	92.08%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	82.91%	96.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.88%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.81%	95.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.57%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.41%	90.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.18%	93.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.26%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.00%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.86%	97.09%

Plants that contains it

• Micromeles japonica

Cross-Links

• PubChem: 139586723
• LOTUS: LTS0243891
• wikiData: Q77513109