[(6S,7R)-7-phenyldodeca-2,4,8,10-tetrayn-6-yl]benzene

Details

• Internal ID: 051f18fe-2b4c-4879-90a2-4600b56aa8ce
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes
• IUPAC Name: [(6S,7R)-7-phenyldodeca-2,4,8,10-tetrayn-6-yl]benzene
• SMILES (Canonical): CC#CC#CC(C1=CC=CC=C1)C(C#CC#CC)C2=CC=CC=C2
• SMILES (Isomeric): CC#CC#C[C@H](C1=CC=CC=C1)[C@@H](C#CC#CC)C2=CC=CC=C2
• InChI: InChI=1S/C24H18/c1-3-5-9-19-23(21-15-11-7-12-16-21)24(20-10-6-4-2)22-17-13-8-14-18-22/h7-8,11-18,23-24H,1-2H3/t23-,24+
• InChI Key: DAMYRCZOUCCVGS-PSWAGMNNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₁₈
• Molecular Weight: 306.40 g/mol
• Exact Mass: 306.140850574 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 6.10
• Atomic LogP (AlogP): 4.61
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9928	99.28%
Caco-2	+	0.6524	65.24%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.8143	81.43%
Subcellular localzation	Mitochondria	0.4695	46.95%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9600	96.00%
OATP1B3 inhibitior	+	0.9564	95.64%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.6959	69.59%
P-glycoprotein inhibitior	-	0.7518	75.18%
P-glycoprotein substrate	-	0.9512	95.12%
CYP3A4 substrate	-	0.7022	70.22%
CYP2C9 substrate	-	0.7842	78.42%
CYP2D6 substrate	-	0.7397	73.97%
CYP3A4 inhibition	-	0.8268	82.68%
CYP2C9 inhibition	-	0.6790	67.90%
CYP2C19 inhibition	-	0.6667	66.67%
CYP2D6 inhibition	-	0.9284	92.84%
CYP1A2 inhibition	+	0.5689	56.89%
CYP2C8 inhibition	-	0.9745	97.45%
CYP inhibitory promiscuity	+	0.6284	62.84%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5300	53.00%
Carcinogenicity (trinary)	Non-required	0.3614	36.14%
Eye corrosion	+	0.7124	71.24%
Eye irritation	-	0.6777	67.77%
Skin irritation	+	0.6933	69.33%
Skin corrosion	-	0.9402	94.02%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7622	76.22%
Micronuclear	-	0.9191	91.91%
Hepatotoxicity	+	0.7750	77.50%
skin sensitisation	+	0.8995	89.95%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.7111	71.11%
Mitochondrial toxicity	-	0.9125	91.25%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.7191	71.91%
Estrogen receptor binding	+	0.6889	68.89%
Androgen receptor binding	+	0.7086	70.86%
Thyroid receptor binding	+	0.6892	68.92%
Glucocorticoid receptor binding	+	0.6668	66.68%
Aromatase binding	+	0.8515	85.15%
PPAR gamma	+	0.7260	72.60%
Honey bee toxicity	-	0.8472	84.72%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6700	67.00%
Fish aquatic toxicity	+	0.9834	98.34%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	94.36%	94.08%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	93.79%	94.62%
CHEMBL221	P23219	Cyclooxygenase-1	93.39%	90.17%
CHEMBL2581	P07339	Cathepsin D	91.82%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.07%	95.56%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	86.57%	94.23%
CHEMBL3902	P09211	Glutathione S-transferase Pi	83.92%	93.81%
CHEMBL3401	O75469	Pregnane X receptor	83.03%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.80%	86.33%
CHEMBL3227	P41594	Metabotropic glutamate receptor 5	82.61%	96.42%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.26%	96.09%

Plants that contains it

• Artemisia capillaris

Cross-Links

• PubChem: 154496304
• LOTUS: LTS0248414
• wikiData: Q104973704