4-Methoxy-7,9-dimethyl-6,6a,8,10a-tetrahydroindolo[4,3-fg]quinoline

Details

• Internal ID: 3f51ccb8-97d2-43d6-bd0c-ac6308b7c13e
• Taxonomy: Alkaloids and derivatives > Ergoline and derivatives > Clavines and derivatives
• IUPAC Name: 4-methoxy-7,9-dimethyl-6,6a,8,10a-tetrahydroindolo[4,3-fg]quinoline
• InChI: InChI=1S/C17H20N2O/c1-11-7-14-13-5-4-6-15-17(13)12(10-19(15)20-3)8-16(14)18(2)9-11/h4-7,10,14,16H,8-9H2,1-3H3
• InChI Key: OZXRMPYHEDZXHW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₀N₂O
• Molecular Weight: 268.35 g/mol
• Exact Mass: 268.157563266 g/mol
• Topological Polar Surface Area (TPSA): 17.40 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.60
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9883	98.83%
Caco-2	+	0.9074	90.74%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5077	50.77%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9171	91.71%
OATP1B3 inhibitior	+	0.9400	94.00%
MATE1 inhibitior	-	0.6200	62.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	-	0.5993	59.93%
P-glycoprotein inhibitior	-	0.9051	90.51%
P-glycoprotein substrate	+	0.5976	59.76%
CYP3A4 substrate	+	0.6448	64.48%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.6201	62.01%
CYP3A4 inhibition	+	0.8133	81.33%
CYP2C9 inhibition	-	0.7400	74.00%
CYP2C19 inhibition	-	0.7026	70.26%
CYP2D6 inhibition	-	0.5684	56.84%
CYP1A2 inhibition	+	0.6990	69.90%
CYP2C8 inhibition	-	0.6952	69.52%
CYP inhibitory promiscuity	+	0.5259	52.59%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5086	50.86%
Eye corrosion	-	0.9840	98.40%
Eye irritation	-	0.9967	99.67%
Skin irritation	-	0.7299	72.99%
Skin corrosion	-	0.9112	91.12%
Ames mutagenesis	+	0.9400	94.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8742	87.42%
Micronuclear	-	0.5000	50.00%
Hepatotoxicity	+	0.5085	50.85%
skin sensitisation	-	0.8360	83.60%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.4834	48.34%
Acute Oral Toxicity (c)	III	0.5429	54.29%
Estrogen receptor binding	-	0.6806	68.06%
Androgen receptor binding	-	0.6322	63.22%
Thyroid receptor binding	-	0.5784	57.84%
Glucocorticoid receptor binding	-	0.6532	65.32%
Aromatase binding	+	0.5662	56.62%
PPAR gamma	-	0.6975	69.75%
Honey bee toxicity	-	0.8360	83.60%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.7600	76.00%
Fish aquatic toxicity	+	0.9595	95.95%

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	98.20%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.00%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.81%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	94.62%	93.99%
CHEMBL2581	P07339	Cathepsin D	92.63%	98.95%
CHEMBL220	P22303	Acetylcholinesterase	88.40%	94.45%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.61%	89.62%
CHEMBL1951	P21397	Monoamine oxidase A	83.47%	91.49%
CHEMBL2056	P21728	Dopamine D1 receptor	83.41%	91.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.87%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.72%	95.89%
CHEMBL5805	Q9NR97	Toll-like receptor 8	82.33%	96.25%
CHEMBL3227	P41594	Metabotropic glutamate receptor 5	82.12%	96.42%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.96%	86.33%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	81.39%	96.39%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.29%	93.40%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.23%	93.65%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163001073
• LOTUS: LTS0242290
• wikiData: Q105204228