1-(1,11-Diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-15-yl)ethanol

Details

• Internal ID: f6e630ff-d2c7-4e65-b829-cc51953c7dee
• Taxonomy: Alkaloids and derivatives > Eburnan-type alkaloids
• IUPAC Name: 1-(1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-15-yl)ethanol
• SMILES (Canonical): CC(C12CCCN3C1C4=C(CC3)C5=CC=CC=C5N4CC2)O
• SMILES (Isomeric): CC(C12CCCN3C1C4=C(CC3)C5=CC=CC=C5N4CC2)O
• InChI: InChI=1S/C19H24N2O/c1-13(22)19-8-4-10-20-11-7-15-14-5-2-3-6-16(14)21(12-9-19)17(15)18(19)20/h2-3,5-6,13,18,22H,4,7-12H2,1H3
• InChI Key: HQTLEKPEIKFCPQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄N₂O
• Molecular Weight: 296.40 g/mol
• Exact Mass: 296.188863393 g/mol
• Topological Polar Surface Area (TPSA): 28.40 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 3.11
• 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	+	0.9895	98.95%
Caco-2	+	0.9465	94.65%
Blood Brain Barrier	+	0.9129	91.29%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.4768	47.68%
OATP2B1 inhibitior	-	0.8600	86.00%
OATP1B1 inhibitior	+	0.9373	93.73%
OATP1B3 inhibitior	+	0.9415	94.15%
MATE1 inhibitior	-	0.6600	66.00%
OCT2 inhibitior	+	0.6750	67.50%
BSEP inhibitior	-	0.6539	65.39%
P-glycoprotein inhibitior	-	0.8876	88.76%
P-glycoprotein substrate	-	0.5862	58.62%
CYP3A4 substrate	+	0.5877	58.77%
CYP2C9 substrate	-	0.8008	80.08%
CYP2D6 substrate	+	0.6199	61.99%
CYP3A4 inhibition	-	0.7341	73.41%
CYP2C9 inhibition	-	0.9133	91.33%
CYP2C19 inhibition	-	0.9005	90.05%
CYP2D6 inhibition	+	0.7812	78.12%
CYP1A2 inhibition	-	0.7639	76.39%
CYP2C8 inhibition	-	0.7491	74.91%
CYP inhibitory promiscuity	-	0.8106	81.06%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6954	69.54%
Eye corrosion	-	0.9912	99.12%
Eye irritation	-	0.9908	99.08%
Skin irritation	-	0.7076	70.76%
Skin corrosion	-	0.9094	90.94%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7341	73.41%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	+	0.6219	62.19%
skin sensitisation	-	0.8571	85.71%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	-	0.9384	93.84%
Acute Oral Toxicity (c)	III	0.6082	60.82%
Estrogen receptor binding	+	0.6950	69.50%
Androgen receptor binding	+	0.5229	52.29%
Thyroid receptor binding	+	0.6282	62.82%
Glucocorticoid receptor binding	+	0.5876	58.76%
Aromatase binding	+	0.6176	61.76%
PPAR gamma	+	0.6079	60.79%
Honey bee toxicity	-	0.8941	89.41%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.6434	64.34%

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	98.31%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.16%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.79%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.43%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.90%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.61%	85.14%
CHEMBL3192	Q9BY41	Histone deacetylase 8	91.12%	93.99%
CHEMBL2535	P11166	Glucose transporter	87.62%	98.75%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.39%	95.83%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.45%	89.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.18%	90.08%
CHEMBL5028	O14672	ADAM10	82.60%	97.50%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	81.00%	94.08%

Plants that contains it

• Kopsia dasyrachis

Cross-Links

• PubChem: 162929131
• LOTUS: LTS0206332
• wikiData: Q105032428