Daphnenone

Details

• Internal ID: 77c6b7ae-064e-4960-bc9b-8939bb57f92e
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoyl derivatives
• IUPAC Name: (E)-1-(4-hydroxyphenyl)-5-phenylpent-2-en-1-one
• InChI: InChI=1S/C17H16O2/c18-16-12-10-15(11-13-16)17(19)9-5-4-8-14-6-2-1-3-7-14/h1-3,5-7,9-13,18H,4,8H2/b9-5+
• InChI Key: KELZXQFUMCJJML-WEVVVXLNSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆O₂
• Molecular Weight: 252.31 g/mol
• Exact Mass: 252.115029749 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 3.76
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

• 936006-13-2
• (E)-1-(4-hydroxyphenyl)-5-phenylpent-2-en-1-one
• RefChem:130925
• (2E)-1-(4-hydroxyphenyl)-5-phenylpent-2-en-1-one
• orb2279528
• CHEMBL5090003
• DTXSID901318320
• AKOS040734069
• FS-7619
• T123907
• 2-Penten-1-one, 1-(4-hydroxyphenyl)-5-phenyl-, (2E)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.6015	60.15%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.6758	67.58%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8553	85.53%
OATP1B3 inhibitior	+	0.8980	89.80%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.4905	49.05%
P-glycoprotein inhibitior	-	0.9509	95.09%
P-glycoprotein substrate	-	0.8897	88.97%
CYP3A4 substrate	-	0.5934	59.34%
CYP2C9 substrate	-	0.7791	77.91%
CYP2D6 substrate	-	0.8115	81.15%
CYP3A4 inhibition	-	0.7165	71.65%
CYP2C9 inhibition	-	0.6823	68.23%
CYP2C19 inhibition	+	0.7722	77.22%
CYP2D6 inhibition	-	0.9201	92.01%
CYP1A2 inhibition	+	0.8050	80.50%
CYP2C8 inhibition	+	0.8553	85.53%
CYP inhibitory promiscuity	+	0.6150	61.50%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6568	65.68%
Carcinogenicity (trinary)	Non-required	0.5403	54.03%
Eye corrosion	-	0.8978	89.78%
Eye irritation	+	0.9192	91.92%
Skin irritation	+	0.4893	48.93%
Skin corrosion	-	0.9753	97.53%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5567	55.67%
Micronuclear	-	0.7741	77.41%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	+	0.8810	88.10%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.6222	62.22%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	-	0.6496	64.96%
Acute Oral Toxicity (c)	III	0.6495	64.95%
Estrogen receptor binding	+	0.9564	95.64%
Androgen receptor binding	+	0.8157	81.57%
Thyroid receptor binding	-	0.6677	66.77%
Glucocorticoid receptor binding	-	0.5781	57.81%
Aromatase binding	+	0.8729	87.29%
PPAR gamma	+	0.6490	64.90%
Honey bee toxicity	-	0.9391	93.91%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9373	93.73%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.70%	86.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	92.64%	94.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.05%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.26%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.00%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.77%	95.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.16%	91.11%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.96%	91.71%
CHEMBL1255126	O15151	Protein Mdm4	83.19%	90.20%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.59%	100.00%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	81.39%	100.00%
CHEMBL4208	P20618	Proteasome component C5	80.83%	90.00%
CHEMBL2535	P11166	Glucose transporter	80.13%	98.75%

Plants that contains it

• Thymelaea lythroides

Cross-Links

• PubChem: 57338679
• LOTUS: LTS0267696
• wikiData: Q105140038