3-[4-(1H-indol-3-yl)-2,3,5,6-tetramethoxyphenyl]-1-(2-methylbut-3-en-2-yl)indole

Details

• Internal ID: 56314740-633f-4260-9d20-9cb560ec138b
• Taxonomy: Organoheterocyclic compounds > Pyrroles > Substituted pyrroles > Phenylpyrroles
• IUPAC Name: 3-[4-(1H-indol-3-yl)-2,3,5,6-tetramethoxyphenyl]-1-(2-methylbut-3-en-2-yl)indole
• SMILES (Canonical): CC(C)(C=C)N1C=C(C2=CC=CC=C21)C3=C(C(=C(C(=C3OC)OC)C4=CNC5=CC=CC=C54)OC)OC
• SMILES (Isomeric): CC(C)(C=C)N1C=C(C2=CC=CC=C21)C3=C(C(=C(C(=C3OC)OC)C4=CNC5=CC=CC=C54)OC)OC
• InChI: InChI=1S/C31H32N2O4/c1-8-31(2,3)33-18-22(20-14-10-12-16-24(20)33)26-29(36-6)27(34-4)25(28(35-5)30(26)37-7)21-17-32-23-15-11-9-13-19(21)23/h8-18,32H,1H2,2-7H3
• InChI Key: NIWQWMTWQOVOAX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₃₂N₂O₄
• Molecular Weight: 496.60 g/mol
• Exact Mass: 496.23620751 g/mol
• Topological Polar Surface Area (TPSA): 57.60 Ų
• XlogP: 6.60
• Atomic LogP (AlogP): 7.41
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9875	98.75%
Caco-2	-	0.5495	54.95%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5321	53.21%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8752	87.52%
OATP1B3 inhibitior	+	0.9295	92.95%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9803	98.03%
P-glycoprotein inhibitior	+	0.8462	84.62%
P-glycoprotein substrate	-	0.6668	66.68%
CYP3A4 substrate	+	0.6508	65.08%
CYP2C9 substrate	-	0.7979	79.79%
CYP2D6 substrate	-	0.7073	70.73%
CYP3A4 inhibition	+	0.8810	88.10%
CYP2C9 inhibition	+	0.5215	52.15%
CYP2C19 inhibition	+	0.7154	71.54%
CYP2D6 inhibition	-	0.6618	66.18%
CYP1A2 inhibition	+	0.6969	69.69%
CYP2C8 inhibition	+	0.5935	59.35%
CYP inhibitory promiscuity	+	0.9157	91.57%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9208	92.08%
Carcinogenicity (trinary)	Danger	0.5045	50.45%
Eye corrosion	-	0.9886	98.86%
Eye irritation	-	0.7706	77.06%
Skin irritation	-	0.8225	82.25%
Skin corrosion	-	0.9323	93.23%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9307	93.07%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.8698	86.98%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.7657	76.57%
Acute Oral Toxicity (c)	III	0.5320	53.20%
Estrogen receptor binding	+	0.8571	85.71%
Androgen receptor binding	+	0.7075	70.75%
Thyroid receptor binding	+	0.8551	85.51%
Glucocorticoid receptor binding	+	0.7932	79.32%
Aromatase binding	+	0.6264	62.64%
PPAR gamma	+	0.6875	68.75%
Honey bee toxicity	-	0.8809	88.09%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9704	97.04%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.20%	95.56%
CHEMBL240	Q12809	HERG	95.65%	89.76%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	94.84%	94.62%
CHEMBL1951	P21397	Monoamine oxidase A	94.67%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.86%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.63%	98.95%
CHEMBL2708	Q16584	Mitogen-activated protein kinase kinase kinase 11	91.84%	81.14%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	90.28%	80.96%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	89.95%	94.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.05%	86.33%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	88.83%	94.08%
CHEMBL3192	Q9BY41	Histone deacetylase 8	87.53%	93.99%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	87.10%	93.65%
CHEMBL2535	P11166	Glucose transporter	86.12%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.05%	94.00%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	85.93%	92.68%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	85.66%	96.39%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	85.29%	85.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.93%	89.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.58%	91.11%
CHEMBL2292	Q13627	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	84.19%	93.24%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	83.63%	96.67%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.47%	89.62%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	82.61%	89.44%
CHEMBL1937	Q92769	Histone deacetylase 2	81.15%	94.75%
CHEMBL2094121	P14867	GABA-A receptor; alpha-1/beta-3/gamma-2	80.49%	95.50%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	80.43%	94.97%
CHEMBL3524	P56524	Histone deacetylase 4	80.42%	92.97%
CHEMBL213	P08588	Beta-1 adrenergic receptor	80.13%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162849213
• LOTUS: LTS0078109
• wikiData: Q105180024