(13R,15R,17R,19R)-13-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ol

Details

• Internal ID: d804757d-55e6-4000-ba4c-a7d539b74749
• Taxonomy: Alkaloids and derivatives > Tacaman alkaloids
• IUPAC Name: (13R,15R,17R,19R)-13-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ol
• InChI: InChI=1S/C19H24N2O/c1-2-12-9-13-10-17(22)21-16-6-4-3-5-14(16)15-7-8-20(11-12)18(13)19(15)21/h3-6,12-13,17-18,22H,2,7-11H2,1H3/t12-,13-,17-,18-/m1/s1
• InChI Key: MSNCLTKTKXOCSH-XHSVMWQWSA-N
• Popularity: 2 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: 3.00
• Atomic LogP (AlogP): 3.48
• 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	+	0.9953	99.53%
Caco-2	+	0.9442	94.42%
Blood Brain Barrier	+	0.9038	90.38%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.5309	53.09%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9150	91.50%
OATP1B3 inhibitior	+	0.9477	94.77%
MATE1 inhibitior	-	0.5800	58.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	-	0.7238	72.38%
P-glycoprotein inhibitior	-	0.7969	79.69%
P-glycoprotein substrate	+	0.6225	62.25%
CYP3A4 substrate	+	0.6208	62.08%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.6676	66.76%
CYP3A4 inhibition	-	0.7397	73.97%
CYP2C9 inhibition	-	0.8954	89.54%
CYP2C19 inhibition	-	0.8183	81.83%
CYP2D6 inhibition	+	0.6341	63.41%
CYP1A2 inhibition	-	0.6808	68.08%
CYP2C8 inhibition	-	0.5675	56.75%
CYP inhibitory promiscuity	-	0.5775	57.75%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.7122	71.22%
Eye corrosion	-	0.9903	99.03%
Eye irritation	-	0.9811	98.11%
Skin irritation	-	0.7525	75.25%
Skin corrosion	-	0.9113	91.13%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7802	78.02%
Micronuclear	+	0.5300	53.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.8908	89.08%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.9750	97.50%
Nephrotoxicity	-	0.8789	87.89%
Acute Oral Toxicity (c)	III	0.6715	67.15%
Estrogen receptor binding	-	0.5943	59.43%
Androgen receptor binding	+	0.5723	57.23%
Thyroid receptor binding	+	0.6229	62.29%
Glucocorticoid receptor binding	-	0.7086	70.86%
Aromatase binding	-	0.5289	52.89%
PPAR gamma	-	0.6386	63.86%
Honey bee toxicity	-	0.8874	88.74%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	-	0.5723	57.23%

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	97.59%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.42%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.08%	95.56%
CHEMBL240	Q12809	HERG	92.48%	89.76%
CHEMBL1914	P06276	Butyrylcholinesterase	90.36%	95.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.46%	91.11%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.95%	93.99%
CHEMBL2581	P07339	Cathepsin D	86.04%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.96%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.41%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.06%	85.14%

Plants that contains it

• Tabernaemontana eglandulosa

Cross-Links

• PubChem: 162876613
• LOTUS: LTS0134420
• wikiData: Q105171278