7,15-Diazatetracyclo[7.7.1.02,7.010,15]heptadecan-8-ylmethanol

Details

• Internal ID: 12e2d210-6888-4af1-80c5-6f9839d30863
• Taxonomy: Alkaloids and derivatives > Lupin alkaloids > Sparteine, lupanine, and related alkaloids
• IUPAC Name: 7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-8-ylmethanol
• SMILES (Canonical): C1CCN2CC3CC(C2C1)C(N4C3CCCC4)CO
• SMILES (Isomeric): C1CCN2CC3CC(C2C1)C(N4C3CCCC4)CO
• InChI: InChI=1S/C16H28N2O/c19-11-16-13-9-12(14-5-2-4-8-18(14)16)10-17-7-3-1-6-15(13)17/h12-16,19H,1-11H2
• InChI Key: ARXKUSWEPIURJP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₈N₂O
• Molecular Weight: 264.41 g/mol
• Exact Mass: 264.220163521 g/mol
• Topological Polar Surface Area (TPSA): 26.70 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.71
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9297	92.97%
Caco-2	+	0.6196	61.96%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5538	55.38%
OATP2B1 inhibitior	-	0.8580	85.80%
OATP1B1 inhibitior	+	0.9537	95.37%
OATP1B3 inhibitior	+	0.9510	95.10%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	+	0.7750	77.50%
BSEP inhibitior	-	0.7736	77.36%
P-glycoprotein inhibitior	-	0.9571	95.71%
P-glycoprotein substrate	-	0.8039	80.39%
CYP3A4 substrate	-	0.5442	54.42%
CYP2C9 substrate	-	0.6061	60.61%
CYP2D6 substrate	+	0.6651	66.51%
CYP3A4 inhibition	-	0.9697	96.97%
CYP2C9 inhibition	-	0.9567	95.67%
CYP2C19 inhibition	-	0.9688	96.88%
CYP2D6 inhibition	-	0.8672	86.72%
CYP1A2 inhibition	-	0.8776	87.76%
CYP2C8 inhibition	-	0.9444	94.44%
CYP inhibitory promiscuity	-	0.8901	89.01%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7246	72.46%
Eye corrosion	-	0.6124	61.24%
Eye irritation	+	0.8058	80.58%
Skin irritation	-	0.5429	54.29%
Skin corrosion	-	0.5177	51.77%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5836	58.36%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.8706	87.06%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.6840	68.40%
Acute Oral Toxicity (c)	III	0.7347	73.47%
Estrogen receptor binding	-	0.8825	88.25%
Androgen receptor binding	+	0.5359	53.59%
Thyroid receptor binding	-	0.6571	65.71%
Glucocorticoid receptor binding	-	0.7226	72.26%
Aromatase binding	-	0.8421	84.21%
PPAR gamma	-	0.8801	88.01%
Honey bee toxicity	-	0.9265	92.65%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	-	0.9445	94.45%

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	97.95%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.68%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.47%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	90.13%	95.50%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	88.44%	96.03%
CHEMBL3023	Q9NRA0	Sphingosine kinase 2	88.26%	95.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.28%	91.11%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	84.83%	94.78%
CHEMBL2581	P07339	Cathepsin D	84.62%	98.95%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.51%	93.04%
CHEMBL237	P41145	Kappa opioid receptor	81.84%	98.10%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.81%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.71%	94.45%
CHEMBL228	P31645	Serotonin transporter	80.49%	95.51%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	80.17%	98.33%

Plants that contains it

• Genista sessilifolia

Cross-Links

• PubChem: 162940070
• LOTUS: LTS0119746
• wikiData: Q104917634