Trichocereine

Details

• Internal ID: 23997ad7-92cb-416c-b356-d9a6596229d1
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenethylamines
• IUPAC Name: N,N-dimethyl-2-(3,4,5-trimethoxyphenyl)ethanamine
• InChI: InChI=1S/C13H21NO3/c1-14(2)7-6-10-8-11(15-3)13(17-5)12(9-10)16-4/h8-9H,6-7H2,1-5H3
• InChI Key: BTSKBPJWJZFTPQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₁NO₃
• Molecular Weight: 239.31 g/mol
• Exact Mass: 239.15214353 g/mol
• Topological Polar Surface Area (TPSA): 30.90 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.82
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

• N,N-dimethyl-2-(3,4,5-trimethoxyphenyl)ethanamine
• CHEMBL2009417
• DTXSID90329454
• NCI60_000553

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9880	98.80%
Caco-2	+	0.9241	92.41%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Mitochondria	0.7423	74.23%
OATP2B1 inhibitior	-	0.8591	85.91%
OATP1B1 inhibitior	+	0.9014	90.14%
OATP1B3 inhibitior	+	0.9533	95.33%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.9292	92.92%
P-glycoprotein inhibitior	-	0.9315	93.15%
P-glycoprotein substrate	-	0.7990	79.90%
CYP3A4 substrate	+	0.5851	58.51%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.8136	81.36%
CYP3A4 inhibition	-	0.9514	95.14%
CYP2C9 inhibition	-	0.8699	86.99%
CYP2C19 inhibition	-	0.9075	90.75%
CYP2D6 inhibition	-	0.6259	62.59%
CYP1A2 inhibition	+	0.5833	58.33%
CYP2C8 inhibition	-	0.7475	74.75%
CYP inhibitory promiscuity	-	0.9453	94.53%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6823	68.23%
Carcinogenicity (trinary)	Non-required	0.6608	66.08%
Eye corrosion	-	0.9329	93.29%
Eye irritation	+	0.5929	59.29%
Skin irritation	-	0.6546	65.46%
Skin corrosion	-	0.8111	81.11%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3657	36.57%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.6341	63.41%
skin sensitisation	-	0.7810	78.10%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.9029	90.29%
Acute Oral Toxicity (c)	III	0.5530	55.30%
Estrogen receptor binding	-	0.8209	82.09%
Androgen receptor binding	-	0.8079	80.79%
Thyroid receptor binding	-	0.5440	54.40%
Glucocorticoid receptor binding	-	0.8128	81.28%
Aromatase binding	-	0.5569	55.69%
PPAR gamma	-	0.8186	81.86%
Honey bee toxicity	-	0.7700	77.00%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.6906	69.06%

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	97.18%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.25%	99.17%
CHEMBL2581	P07339	Cathepsin D	88.83%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.05%	86.33%
CHEMBL1255126	O15151	Protein Mdm4	85.96%	90.20%
CHEMBL4302	P08183	P-glycoprotein 1	83.36%	92.98%
CHEMBL2535	P11166	Glucose transporter	83.32%	98.75%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.94%	92.62%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	80.93%	92.68%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.38%	94.00%
CHEMBL2885	P07451	Carbonic anhydrase III	80.08%	87.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 420418
• LOTUS: LTS0188631
• wikiData: Q82092801