Cineroctine

Details

• Internal ID: 68120ce6-045f-44ee-9ba2-0d0c52813f35
• Taxonomy: Alkaloids and derivatives > Lupin alkaloids > Sparteine, lupanine, and related alkaloids
• IUPAC Name: [(1S,2S,4S,9R)-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] (E)-3-hydroxyhept-4-enoate
• SMILES (Canonical): CCC=CC(CC(=O)OC1CCN2CC3CC(C2C1)CN4C3CCCC4=O)O
• SMILES (Isomeric): CC/C=C/C(CC(=O)O[C@H]1CCN2C[C@H]3C[C@H]([C@@H]2C1)CN4C3CCCC4=O)O
• InChI: InChI=1S/C22H34N2O4/c1-2-3-5-17(25)11-22(27)28-18-8-9-23-13-15-10-16(20(23)12-18)14-24-19(15)6-4-7-21(24)26/h3,5,15-20,25H,2,4,6-14H2,1H3/b5-3+/t15-,16+,17?,18+,19?,20+/m1/s1
• InChI Key: SUVSPYYWRFXZNA-IXQHFPEHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₄N₂O₄
• Molecular Weight: 390.50 g/mol
• Exact Mass: 390.25185757 g/mol
• Topological Polar Surface Area (TPSA): 70.10 Ų
• XlogP: 1.80

Synonyms

• SUVSPYYWRFXZNA-HSNTVRERSA-N

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	98.78%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.13%	97.25%
CHEMBL2581	P07339	Cathepsin D	97.43%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.64%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.16%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.71%	97.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.29%	96.47%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	89.73%	95.17%
CHEMBL321	P14780	Matrix metalloproteinase 9	89.61%	92.12%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.06%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	88.82%	91.19%
CHEMBL5255	O00206	Toll-like receptor 4	88.79%	92.50%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	88.27%	98.33%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	87.61%	95.58%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.29%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.72%	95.89%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	86.39%	97.50%
CHEMBL4588	P22894	Matrix metalloproteinase 8	85.72%	94.66%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.38%	95.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.57%	94.33%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.19%	93.03%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.26%	86.33%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	82.68%	91.81%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	82.29%	91.43%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.26%	98.75%

Plants that contains it

• Genista pilosa

Cross-Links

• PubChem: 91747698
• LOTUS: LTS0132913
• wikiData: Q104254440