Convolutamine B

Details

• Internal ID: 2617faa3-03c1-4424-954d-7b6b9ffd7671
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenethylamines
• IUPAC Name: 1-[2-(2,6-dibromo-3-methoxyphenyl)ethyl-methylamino]propan-2-ol
• SMILES (Canonical): CC(CN(C)CCC1=C(C=CC(=C1Br)OC)Br)O
• SMILES (Isomeric): CC(CN(C)CCC1=C(C=CC(=C1Br)OC)Br)O
• InChI: InChI=1S/C13H19Br2NO2/c1-9(17)8-16(2)7-6-10-11(14)4-5-12(18-3)13(10)15/h4-5,9,17H,6-8H2,1-3H3
• InChI Key: FRNQKTWFKZWERX-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₉Br₂NO₂
• Molecular Weight: 381.10 g/mol
• Exact Mass: 380.97620 g/mol
• Topological Polar Surface Area (TPSA): 32.70 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.08
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

• CHEMBL1915495

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9688	96.88%
Caco-2	+	0.9064	90.64%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6538	65.38%
OATP2B1 inhibitior	-	0.8549	85.49%
OATP1B1 inhibitior	+	0.8905	89.05%
OATP1B3 inhibitior	+	0.9364	93.64%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.6566	65.66%
P-glycoprotein inhibitior	-	0.9331	93.31%
P-glycoprotein substrate	-	0.6358	63.58%
CYP3A4 substrate	+	0.5601	56.01%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.6987	69.87%
CYP3A4 inhibition	-	0.9541	95.41%
CYP2C9 inhibition	-	0.7407	74.07%
CYP2C19 inhibition	-	0.5376	53.76%
CYP2D6 inhibition	+	0.8218	82.18%
CYP1A2 inhibition	+	0.6207	62.07%
CYP2C8 inhibition	-	0.8477	84.77%
CYP inhibitory promiscuity	-	0.6777	67.77%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.7382	73.82%
Carcinogenicity (trinary)	Non-required	0.6099	60.99%
Eye corrosion	-	0.9820	98.20%
Eye irritation	-	0.9735	97.35%
Skin irritation	-	0.6544	65.44%
Skin corrosion	-	0.8114	81.14%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7311	73.11%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.7234	72.34%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.9360	93.60%
Acute Oral Toxicity (c)	III	0.4823	48.23%
Estrogen receptor binding	+	0.5298	52.98%
Androgen receptor binding	-	0.6529	65.29%
Thyroid receptor binding	-	0.5635	56.35%
Glucocorticoid receptor binding	-	0.5853	58.53%
Aromatase binding	-	0.6621	66.21%
PPAR gamma	+	0.5709	57.09%
Honey bee toxicity	-	0.8908	89.08%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.7032	70.32%

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	98.49%	96.09%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	92.98%	89.62%
CHEMBL2581	P07339	Cathepsin D	91.75%	98.95%
CHEMBL2885	P07451	Carbonic anhydrase III	89.79%	87.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.79%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	87.51%	90.20%
CHEMBL2535	P11166	Glucose transporter	87.16%	98.75%
CHEMBL240	Q12809	HERG	85.27%	89.76%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.92%	96.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.22%	86.92%
CHEMBL4208	P20618	Proteasome component C5	80.95%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	80.37%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10362410
• LOTUS: LTS0126395
• wikiData: Q105000317