7,15-Diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-one

Details

• Internal ID: 188faec3-903f-4955-b531-483222cb61f6
• Taxonomy: Alkaloids and derivatives > Lupin alkaloids > Sparteine, lupanine, and related alkaloids
• IUPAC Name: 7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-one
• SMILES (Canonical): C1CCN2CC3CC(C2C1)CN4C3CC(=O)CC4
• SMILES (Isomeric): C1CCN2CC3CC(C2C1)CN4C3CC(=O)CC4
• InChI: InChI=1S/C15H24N2O/c18-13-4-6-17-9-11-7-12(15(17)8-13)10-16-5-2-1-3-14(11)16/h11-12,14-15H,1-10H2
• InChI Key: RYLSVBDVGRSVHE-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄N₂O
• Molecular Weight: 248.36 g/mol
• Exact Mass: 248.188863393 g/mol
• Topological Polar Surface Area (TPSA): 23.60 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.52
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9892	98.92%
Caco-2	+	0.7412	74.12%
Blood Brain Barrier	+	0.9129	91.29%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7618	76.18%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.9634	96.34%
OATP1B3 inhibitior	+	0.9532	95.32%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	+	0.7000	70.00%
BSEP inhibitior	-	0.6019	60.19%
P-glycoprotein inhibitior	-	0.8945	89.45%
P-glycoprotein substrate	-	0.8036	80.36%
CYP3A4 substrate	-	0.5870	58.70%
CYP2C9 substrate	-	0.6457	64.57%
CYP2D6 substrate	+	0.5865	58.65%
CYP3A4 inhibition	-	0.9589	95.89%
CYP2C9 inhibition	-	0.8139	81.39%
CYP2C19 inhibition	-	0.8418	84.18%
CYP2D6 inhibition	-	0.9153	91.53%
CYP1A2 inhibition	-	0.6769	67.69%
CYP2C8 inhibition	-	0.9787	97.87%
CYP inhibitory promiscuity	-	0.8347	83.47%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6313	63.13%
Eye corrosion	-	0.8411	84.11%
Eye irritation	+	0.8633	86.33%
Skin irritation	-	0.6011	60.11%
Skin corrosion	-	0.7420	74.20%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5303	53.03%
Micronuclear	-	0.5600	56.00%
Hepatotoxicity	+	0.7875	78.75%
skin sensitisation	-	0.8696	86.96%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.6025	60.25%
Acute Oral Toxicity (c)	III	0.7622	76.22%
Estrogen receptor binding	-	0.8083	80.83%
Androgen receptor binding	-	0.6040	60.40%
Thyroid receptor binding	-	0.7405	74.05%
Glucocorticoid receptor binding	-	0.7299	72.99%
Aromatase binding	-	0.7347	73.47%
PPAR gamma	-	0.7102	71.02%
Honey bee toxicity	-	0.8561	85.61%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	-	0.9600	96.00%

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	94.64%	97.25%
CHEMBL1978	P11511	Cytochrome P450 19A1	91.40%	91.76%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.98%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.62%	97.09%
CHEMBL2581	P07339	Cathepsin D	88.59%	98.95%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	87.93%	93.04%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	87.51%	94.78%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	87.11%	93.40%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.52%	93.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.60%	95.89%
CHEMBL4235	P28845	11-beta-hydroxysteroid dehydrogenase 1	82.54%	97.98%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.31%	90.71%
CHEMBL217	P14416	Dopamine D2 receptor	80.85%	95.62%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	80.22%	98.33%

Plants that contains it

• Lupinus angustifolius

Cross-Links

• PubChem: 12914402
• LOTUS: LTS0254539
• wikiData: Q105247678