2,2,7-Trimethylspiro[3-azatricyclo[5.2.2.04,8]undecane-6,3'-indole]-5-ol

Details

• Internal ID: 3fb6cb05-bc2e-4e0d-9c14-5902d8a76b20
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles
• IUPAC Name: 2,2,7-trimethylspiro[3-azatricyclo[5.2.2.04,8]undecane-6,3'-indole]-5-ol
• InChI: InChI=1S/C20H26N2O/c1-18(2)12-8-9-19(3)14(10-12)16(22-18)17(23)20(19)11-21-15-7-5-4-6-13(15)20/h4-7,11-12,14,16-17,22-23H,8-10H2,1-3H3
• InChI Key: DBUJKGORYHJOPJ-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: 2.30
• Atomic LogP (AlogP): 3.19
• 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	+	0.9737	97.37%
Caco-2	+	0.6147	61.47%
Blood Brain Barrier	+	0.8129	81.29%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7137	71.37%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8825	88.25%
OATP1B3 inhibitior	+	0.9341	93.41%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.7449	74.49%
P-glycoprotein inhibitior	-	0.8940	89.40%
P-glycoprotein substrate	-	0.7234	72.34%
CYP3A4 substrate	+	0.6372	63.72%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.3717	37.17%
CYP3A4 inhibition	-	0.8285	82.85%
CYP2C9 inhibition	-	0.7180	71.80%
CYP2C19 inhibition	-	0.6448	64.48%
CYP2D6 inhibition	-	0.6939	69.39%
CYP1A2 inhibition	-	0.6931	69.31%
CYP2C8 inhibition	+	0.5314	53.14%
CYP inhibitory promiscuity	-	0.6214	62.14%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6096	60.96%
Eye corrosion	-	0.9839	98.39%
Eye irritation	-	0.9923	99.23%
Skin irritation	-	0.7612	76.12%
Skin corrosion	-	0.8816	88.16%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6460	64.60%
Micronuclear	-	0.5300	53.00%
Hepatotoxicity	+	0.5254	52.54%
skin sensitisation	-	0.7568	75.68%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.8257	82.57%
Acute Oral Toxicity (c)	III	0.6062	60.62%
Estrogen receptor binding	+	0.5490	54.90%
Androgen receptor binding	+	0.6287	62.87%
Thyroid receptor binding	+	0.5976	59.76%
Glucocorticoid receptor binding	-	0.5250	52.50%
Aromatase binding	+	0.6683	66.83%
PPAR gamma	-	0.6977	69.77%
Honey bee toxicity	-	0.8782	87.82%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6700	67.00%
Fish aquatic toxicity	+	0.9313	93.13%

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	96.93%	96.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	96.62%	94.62%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.99%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.61%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.07%	91.11%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	87.68%	94.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.33%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.27%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.41%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.56%	86.33%
CHEMBL226	P30542	Adenosine A1 receptor	81.35%	95.93%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	81.01%	95.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.89%	94.08%
CHEMBL221	P23219	Cyclooxygenase-1	80.18%	90.17%

Plants that contains it

• Aristotelia serrata

Cross-Links

• PubChem: 162900225
• LOTUS: LTS0029587
• wikiData: Q104974859