1-methoxy-2-[(6S,7S)-7-(2-methoxyphenyl)dodeca-2,4,8,10-tetrayn-6-yl]benzene

Details

• Internal ID: 948aef4e-3c66-4921-bb49-ef7c71d39af2
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes
• IUPAC Name: 1-methoxy-2-[(6S,7S)-7-(2-methoxyphenyl)dodeca-2,4,8,10-tetrayn-6-yl]benzene
• SMILES (Canonical): CC#CC#CC(C1=CC=CC=C1OC)C(C#CC#CC)C2=CC=CC=C2OC
• SMILES (Isomeric): CC#CC#C[C@@H](C1=CC=CC=C1OC)[C@@H](C#CC#CC)C2=CC=CC=C2OC
• InChI: InChI=1S/C26H22O2/c1-5-7-9-15-21(23-17-11-13-19-25(23)27-3)22(16-10-8-6-2)24-18-12-14-20-26(24)28-4/h11-14,17-22H,1-4H3/t21-,22-/m1/s1
• InChI Key: VYCUCGZROZIKCQ-FGZHOGPDSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₂₂O₂
• Molecular Weight: 366.40 g/mol
• Exact Mass: 366.161979940 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 6.00
• Atomic LogP (AlogP): 4.62
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.6362	63.62%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Mitochondria	0.8799	87.99%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9591	95.91%
OATP1B3 inhibitior	+	0.9686	96.86%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.7324	73.24%
P-glycoprotein inhibitior	+	0.5805	58.05%
P-glycoprotein substrate	-	0.8813	88.13%
CYP3A4 substrate	-	0.5497	54.97%
CYP2C9 substrate	-	0.7698	76.98%
CYP2D6 substrate	-	0.6716	67.16%
CYP3A4 inhibition	-	0.6451	64.51%
CYP2C9 inhibition	-	0.8452	84.52%
CYP2C19 inhibition	+	0.7646	76.46%
CYP2D6 inhibition	-	0.9273	92.73%
CYP1A2 inhibition	+	0.9134	91.34%
CYP2C8 inhibition	-	0.8146	81.46%
CYP inhibitory promiscuity	+	0.8333	83.33%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6072	60.72%
Carcinogenicity (trinary)	Non-required	0.4466	44.66%
Eye corrosion	-	0.9237	92.37%
Eye irritation	-	0.8345	83.45%
Skin irritation	-	0.8281	82.81%
Skin corrosion	-	0.9767	97.67%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9212	92.12%
Micronuclear	-	0.8267	82.67%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.6210	62.10%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	+	0.6773	67.73%
Acute Oral Toxicity (c)	III	0.7439	74.39%
Estrogen receptor binding	+	0.8035	80.35%
Androgen receptor binding	+	0.6447	64.47%
Thyroid receptor binding	+	0.8597	85.97%
Glucocorticoid receptor binding	+	0.7308	73.08%
Aromatase binding	+	0.7997	79.97%
PPAR gamma	+	0.7021	70.21%
Honey bee toxicity	-	0.7873	78.73%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.7200	72.00%
Fish aquatic toxicity	+	0.9660	96.60%

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	91.74%	96.09%
CHEMBL2535	P11166	Glucose transporter	88.79%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.19%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.63%	86.33%
CHEMBL2581	P07339	Cathepsin D	87.40%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.66%	96.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	84.38%	94.08%
CHEMBL1255126	O15151	Protein Mdm4	84.32%	90.20%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.04%	89.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.00%	91.11%

Plants that contains it

• Artemisia capillaris

Cross-Links

• PubChem: 163047800
• LOTUS: LTS0047008
• wikiData: Q105298890