4-[2-[(5-Methoxy-2-methylcyclohex-2-en-1-yl)-methylamino]ethenyl]phenol

Details

• Internal ID: ccbea347-e6ff-4b03-b43e-4ccb49c1201e
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: 4-[2-[(5-methoxy-2-methylcyclohex-2-en-1-yl)-methylamino]ethenyl]phenol
• SMILES (Canonical): CC1=CCC(CC1N(C)C=CC2=CC=C(C=C2)O)OC
• SMILES (Isomeric): CC1=CCC(CC1N(C)C=CC2=CC=C(C=C2)O)OC
• InChI: InChI=1S/C17H23NO2/c1-13-4-9-16(20-3)12-17(13)18(2)11-10-14-5-7-15(19)8-6-14/h4-8,10-11,16-17,19H,9,12H2,1-3H3
• InChI Key: BIDZUBPUXBOEDD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₃NO₂
• Molecular Weight: 273.37 g/mol
• Exact Mass: 273.172878976 g/mol
• Topological Polar Surface Area (TPSA): 32.70 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.42
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9915	99.15%
Caco-2	+	0.8803	88.03%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7412	74.12%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8988	89.88%
OATP1B3 inhibitior	+	0.9505	95.05%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.6183	61.83%
P-glycoprotein inhibitior	-	0.8736	87.36%
P-glycoprotein substrate	-	0.7012	70.12%
CYP3A4 substrate	+	0.5933	59.33%
CYP2C9 substrate	+	0.7786	77.86%
CYP2D6 substrate	+	0.4675	46.75%
CYP3A4 inhibition	+	0.5340	53.40%
CYP2C9 inhibition	-	0.7564	75.64%
CYP2C19 inhibition	+	0.5827	58.27%
CYP2D6 inhibition	-	0.6808	68.08%
CYP1A2 inhibition	+	0.5162	51.62%
CYP2C8 inhibition	+	0.6169	61.69%
CYP inhibitory promiscuity	+	0.7665	76.65%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6641	66.41%
Carcinogenicity (trinary)	Non-required	0.4208	42.08%
Eye corrosion	-	0.9795	97.95%
Eye irritation	-	0.9685	96.85%
Skin irritation	-	0.7187	71.87%
Skin corrosion	-	0.9251	92.51%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8588	85.88%
Micronuclear	-	0.5300	53.00%
Hepatotoxicity	-	0.5551	55.51%
skin sensitisation	-	0.7920	79.20%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.6216	62.16%
Acute Oral Toxicity (c)	III	0.6868	68.68%
Estrogen receptor binding	+	0.7158	71.58%
Androgen receptor binding	+	0.5213	52.13%
Thyroid receptor binding	-	0.5100	51.00%
Glucocorticoid receptor binding	-	0.6657	66.57%
Aromatase binding	+	0.7464	74.64%
PPAR gamma	-	0.5118	51.18%
Honey bee toxicity	-	0.8309	83.09%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9160	91.60%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3192	Q9BY41	Histone deacetylase 8	95.39%	93.99%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.31%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.94%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.10%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.11%	97.09%
CHEMBL3492	P49721	Proteasome Macropain subunit	88.81%	90.24%
CHEMBL4208	P20618	Proteasome component C5	88.63%	90.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	88.02%	91.71%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	87.84%	92.68%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.28%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.60%	86.33%
CHEMBL242	Q92731	Estrogen receptor beta	85.75%	98.35%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.07%	95.89%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.96%	89.62%
CHEMBL2996	Q05655	Protein kinase C delta	80.29%	97.79%

Plants that contains it

• Cocculus laurifolius

Cross-Links

• PubChem: 163011134
• LOTUS: LTS0249134
• wikiData: Q104936405