1,14,14-Trimethyl-3,13-diazapentacyclo[13.2.2.02,10.04,9.012,17]nonadeca-2,4,6,8-tetraen-10-ol

Details

• Internal ID: 18f99cfd-5613-451a-9efc-fc5ecde21ecf
• Taxonomy: Organoheterocyclic compounds > Quinolidines
• IUPAC Name: 1,14,14-trimethyl-3,13-diazapentacyclo[13.2.2.02,10.04,9.012,17]nonadeca-2,4,6,8-tetraen-10-ol
• SMILES (Canonical): CC1(C2CCC3(C(C2)C(N1)CC4(C3=NC5=CC=CC=C54)O)C)C
• SMILES (Isomeric): CC1(C2CCC3(C(C2)C(N1)CC4(C3=NC5=CC=CC=C54)O)C)C
• InChI: InChI=1S/C20H26N2O/c1-18(2)12-8-9-19(3)14(10-12)16(22-18)11-20(23)13-6-4-5-7-15(13)21-17(19)20/h4-7,12,14,16,22-23H,8-11H2,1-3H3
• InChI Key: DAAMNIMKDZASHK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆N₂O
• Molecular Weight: 310.40 g/mol
• Exact Mass: 310.204513457 g/mol
• Topological Polar Surface Area (TPSA): 44.60 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 3.54
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9848	98.48%
Caco-2	+	0.5264	52.64%
Blood Brain Barrier	+	0.7629	76.29%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6113	61.13%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9350	93.50%
OATP1B3 inhibitior	+	0.9353	93.53%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	+	0.5969	59.69%
P-glycoprotein inhibitior	-	0.8431	84.31%
P-glycoprotein substrate	-	0.5985	59.85%
CYP3A4 substrate	+	0.6516	65.16%
CYP2C9 substrate	-	0.8075	80.75%
CYP2D6 substrate	+	0.3655	36.55%
CYP3A4 inhibition	-	0.8706	87.06%
CYP2C9 inhibition	-	0.8048	80.48%
CYP2C19 inhibition	-	0.6870	68.70%
CYP2D6 inhibition	-	0.7124	71.24%
CYP1A2 inhibition	-	0.7950	79.50%
CYP2C8 inhibition	+	0.5445	54.45%
CYP inhibitory promiscuity	-	0.7039	70.39%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6007	60.07%
Eye corrosion	-	0.9821	98.21%
Eye irritation	-	0.9905	99.05%
Skin irritation	-	0.7499	74.99%
Skin corrosion	-	0.8599	85.99%
Ames mutagenesis	+	0.5030	50.30%
Human Ether-a-go-go-Related Gene inhibition	+	0.6811	68.11%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	+	0.5054	50.54%
skin sensitisation	-	0.7727	77.27%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.6976	69.76%
Acute Oral Toxicity (c)	III	0.6090	60.90%
Estrogen receptor binding	+	0.8086	80.86%
Androgen receptor binding	+	0.5738	57.38%
Thyroid receptor binding	+	0.6748	67.48%
Glucocorticoid receptor binding	+	0.5885	58.85%
Aromatase binding	+	0.6822	68.22%
PPAR gamma	+	0.6505	65.05%
Honey bee toxicity	-	0.8953	89.53%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	+	0.7279	72.79%

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	96.38%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	95.49%	82.69%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	94.75%	94.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.12%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.37%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	87.30%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.59%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.83%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.30%	91.11%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	83.33%	94.23%
CHEMBL4208	P20618	Proteasome component C5	81.60%	90.00%
CHEMBL5805	Q9NR97	Toll-like receptor 8	80.93%	96.25%

Plants that contains it

• Aristotelia chilensis
• Aristotelia serrata

Cross-Links

• PubChem: 73098733
• LOTUS: LTS0156137
• wikiData: Q104395003