Phenylnannolone C

Details

• Internal ID: acbadd1b-b9dd-4c95-9c0a-e194175d0e83
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: 6-[(1E,3E,5E)-3-ethyl-6-(4-hydroxyphenyl)hexa-1,3,5-trienyl]pyran-2-one
• SMILES (Canonical): CCC(=CC=CC1=CC=C(C=C1)O)C=CC2=CC=CC(=O)O2
• SMILES (Isomeric): CC/C(=C\C=C\C1=CC=C(C=C1)O)/C=C/C2=CC=CC(=O)O2
• InChI: InChI=1S/C19H18O3/c1-2-15(11-14-18-7-4-8-19(21)22-18)5-3-6-16-9-12-17(20)13-10-16/h3-14,20H,2H2,1H3/b6-3+,14-11+,15-5+
• InChI Key: LBDGYJHTIPQOAB-LBOZPAGCSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₈O₃
• Molecular Weight: 294.30 g/mol
• Exact Mass: 294.125594432 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 4.41
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9955	99.55%
Caco-2	+	0.7034	70.34%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7814	78.14%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8267	82.67%
OATP1B3 inhibitior	+	0.9239	92.39%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.8324	83.24%
P-glycoprotein inhibitior	-	0.8267	82.67%
P-glycoprotein substrate	-	0.8152	81.52%
CYP3A4 substrate	+	0.5191	51.91%
CYP2C9 substrate	-	0.5653	56.53%
CYP2D6 substrate	-	0.8574	85.74%
CYP3A4 inhibition	-	0.7133	71.33%
CYP2C9 inhibition	+	0.6195	61.95%
CYP2C19 inhibition	+	0.7172	71.72%
CYP2D6 inhibition	-	0.9392	93.92%
CYP1A2 inhibition	-	0.6435	64.35%
CYP2C8 inhibition	+	0.6734	67.34%
CYP inhibitory promiscuity	+	0.7517	75.17%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7513	75.13%
Carcinogenicity (trinary)	Non-required	0.4147	41.47%
Eye corrosion	-	0.9773	97.73%
Eye irritation	+	0.5833	58.33%
Skin irritation	-	0.5853	58.53%
Skin corrosion	-	0.9380	93.80%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7737	77.37%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	+	0.4799	47.99%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.7177	71.77%
Acute Oral Toxicity (c)	III	0.7307	73.07%
Estrogen receptor binding	+	0.9599	95.99%
Androgen receptor binding	+	0.6475	64.75%
Thyroid receptor binding	+	0.5468	54.68%
Glucocorticoid receptor binding	+	0.6680	66.80%
Aromatase binding	+	0.9321	93.21%
PPAR gamma	+	0.7722	77.22%
Honey bee toxicity	-	0.9325	93.25%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9730	97.30%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.62%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.62%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.17%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	92.19%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.96%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.65%	89.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	87.26%	91.71%
CHEMBL3959	P16083	Quinone reductase 2	86.36%	89.49%
CHEMBL242	Q92731	Estrogen receptor beta	86.20%	98.35%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.29%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.26%	99.23%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.93%	93.99%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.22%	90.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583656
• LOTUS: LTS0031317
• wikiData: Q75065093