Phenylnannolone B

Details

• Internal ID: bf5a3644-3a9f-4645-afbe-be0689593da6
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: 6-[(1E,3E,5E)-3-methyl-6-phenylhexa-1,3,5-trienyl]pyran-2-one
• InChI: InChI=1S/C18H16O2/c1-15(7-5-10-16-8-3-2-4-9-16)13-14-17-11-6-12-18(19)20-17/h2-14H,1H3/b10-5+,14-13+,15-7+
• InChI Key: JVWQBHWCFLLGBX-TWNLSQFPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₆O₂
• Molecular Weight: 264.30 g/mol
• Exact Mass: 264.115029749 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 4.31
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9966	99.66%
Caco-2	+	0.7381	73.81%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7574	75.74%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9008	90.08%
OATP1B3 inhibitior	+	0.9654	96.54%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.8515	85.15%
P-glycoprotein inhibitior	-	0.7913	79.13%
P-glycoprotein substrate	-	0.9076	90.76%
CYP3A4 substrate	-	0.5665	56.65%
CYP2C9 substrate	-	0.6203	62.03%
CYP2D6 substrate	-	0.8801	88.01%
CYP3A4 inhibition	-	0.6862	68.62%
CYP2C9 inhibition	-	0.6066	60.66%
CYP2C19 inhibition	+	0.8020	80.20%
CYP2D6 inhibition	-	0.8823	88.23%
CYP1A2 inhibition	+	0.6754	67.54%
CYP2C8 inhibition	-	0.7342	73.42%
CYP inhibitory promiscuity	+	0.7710	77.10%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7913	79.13%
Carcinogenicity (trinary)	Non-required	0.3922	39.22%
Eye corrosion	-	0.9330	93.30%
Eye irritation	+	0.8553	85.53%
Skin irritation	+	0.5116	51.16%
Skin corrosion	-	0.9583	95.83%
Ames mutagenesis	-	0.5754	57.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4282	42.82%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	+	0.5557	55.57%
skin sensitisation	+	0.6529	65.29%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	+	0.5299	52.99%
Acute Oral Toxicity (c)	III	0.7368	73.68%
Estrogen receptor binding	+	0.9654	96.54%
Androgen receptor binding	-	0.5655	56.55%
Thyroid receptor binding	+	0.5375	53.75%
Glucocorticoid receptor binding	-	0.4949	49.49%
Aromatase binding	+	0.9251	92.51%
PPAR gamma	-	0.5190	51.90%
Honey bee toxicity	-	0.9373	93.73%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9423	94.23%

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	96.62%	95.56%
CHEMBL2581	P07339	Cathepsin D	94.71%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.38%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.56%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.14%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	91.69%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.25%	95.50%
CHEMBL2039	P27338	Monoamine oxidase B	88.09%	92.51%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.76%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.26%	89.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.66%	94.62%
CHEMBL3959	P16083	Quinone reductase 2	81.30%	89.49%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585280
• LOTUS: LTS0168601
• wikiData: Q77387469