Youssoufene B3

Details

• Internal ID: 2b194580-b147-4a34-9ff6-486a0521eb67
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: (2Z,4E)-5-[2-[(1Z,3E,5Z,7E)-nona-1,3,5,7-tetraenyl]phenyl]penta-2,4-dienoic acid
• SMILES (Canonical): CC=CC=CC=CC=CC1=CC=CC=C1C=CC=CC(=O)O
• SMILES (Isomeric): C/C=C/C=C\C=C\C=C/C1=CC=CC=C1/C=C/C=C\C(=O)O
• InChI: InChI=1S/C20H20O2/c1-2-3-4-5-6-7-8-13-18-14-9-10-15-19(18)16-11-12-17-20(21)22/h2-17H,1H3,(H,21,22)/b3-2+,5-4-,7-6+,13-8-,16-11+,17-12-
• InChI Key: WDDIDKVGAUZJRA-SLWKRUQWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀O₂
• Molecular Weight: 292.40 g/mol
• Exact Mass: 292.146329876 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 5.04
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9973	99.73%
Caco-2	+	0.6502	65.02%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6397	63.97%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9317	93.17%
OATP1B3 inhibitior	+	0.9742	97.42%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.8633	86.33%
P-glycoprotein inhibitior	-	0.9241	92.41%
P-glycoprotein substrate	-	0.9632	96.32%
CYP3A4 substrate	-	0.6601	66.01%
CYP2C9 substrate	-	0.5808	58.08%
CYP2D6 substrate	-	0.9086	90.86%
CYP3A4 inhibition	-	0.9699	96.99%
CYP2C9 inhibition	-	0.9388	93.88%
CYP2C19 inhibition	-	0.9572	95.72%
CYP2D6 inhibition	-	0.9531	95.31%
CYP1A2 inhibition	-	0.8262	82.62%
CYP2C8 inhibition	-	0.8677	86.77%
CYP inhibitory promiscuity	-	0.9338	93.38%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5094	50.94%
Carcinogenicity (trinary)	Non-required	0.7688	76.88%
Eye corrosion	+	0.8021	80.21%
Eye irritation	+	0.9706	97.06%
Skin irritation	+	0.9544	95.44%
Skin corrosion	+	0.7947	79.47%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6865	68.65%
Micronuclear	-	0.7618	76.18%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	+	0.8912	89.12%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	+	0.5730	57.30%
Acute Oral Toxicity (c)	III	0.7713	77.13%
Estrogen receptor binding	+	0.9395	93.95%
Androgen receptor binding	+	0.6455	64.55%
Thyroid receptor binding	-	0.5946	59.46%
Glucocorticoid receptor binding	-	0.6041	60.41%
Aromatase binding	+	0.7739	77.39%
PPAR gamma	+	0.8316	83.16%
Honey bee toxicity	-	0.9751	97.51%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9731	97.31%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.89%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.74%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	89.12%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.85%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.41%	96.00%
CHEMBL2581	P07339	Cathepsin D	82.95%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.80%	95.50%
CHEMBL3401	O75469	Pregnane X receptor	81.47%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.22%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 156582925
• LOTUS: LTS0151182
• wikiData: Q105302279