Lycocernuine

Details

• Internal ID: dc9ed84a-1f8d-4fa8-9b2d-37f2bbaecc0c
• Taxonomy: Organoheterocyclic compounds > Quinolizidines
• IUPAC Name: (1S,7S,9R,11R,13R,14R)-14-hydroxy-11-methyl-2,17-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-3-one
• SMILES (Canonical): CC1CC2CC3CCCC(=O)N3C4N2C(C1)C(CC4)O
• SMILES (Isomeric): C[C@@H]1C[C@@H]2C[C@@H]3CCCC(=O)N3[C@@H]4N2[C@H](C1)[C@@H](CC4)O
• InChI: InChI=1S/C16H26N2O2/c1-10-7-12-9-11-3-2-4-16(20)18(11)15-6-5-14(19)13(8-10)17(12)15/h10-15,19H,2-9H2,1H3/t10-,11+,12-,13-,14-,15+/m1/s1
• InChI Key: IPJWEZOVCXECOG-FVUFVHQMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₆N₂O₂
• Molecular Weight: 278.39 g/mol
• Exact Mass: 278.199428076 g/mol
• Topological Polar Surface Area (TPSA): 43.80 Ų
• XlogP: 1.80

Synonyms

• 6871-55-2
• (1S,7S,9R,11R,13R,14R)-14-hydroxy-11-methyl-2,17-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-3-one
• C09874
• CHEBI:6589
• DTXSID60331842
• Q27107254

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.89%	97.25%
CHEMBL2581	P07339	Cathepsin D	94.16%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.58%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.24%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.20%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.12%	97.09%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	86.56%	98.46%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.44%	96.77%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.27%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.96%	100.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.57%	93.04%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	81.55%	96.03%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	81.13%	90.24%

Plants that contains it

• Lycopodiella inundata

Cross-Links

• PubChem: 442481
• LOTUS: LTS0095834
• wikiData: Q27107254