Hypocrenone B

Details

• Internal ID: f4596bea-ac78-42d7-8d8e-dac896e840b8
• Taxonomy: Benzenoids > Phenols > Tyrosols and derivatives
• IUPAC Name: 2-(4-hydroxyphenyl)ethyl 3-(3-oxocyclopenten-1-yl)propanoate
• InChI: InChI=1S/C16H18O4/c17-14-5-1-12(2-6-14)9-10-20-16(19)8-4-13-3-7-15(18)11-13/h1-2,5-6,11,17H,3-4,7-10H2
• InChI Key: HPZOFODIFRROHL-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈O₄
• Molecular Weight: 274.31 g/mol
• Exact Mass: 274.12050905 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.55
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9915	99.15%
Caco-2	+	0.5352	53.52%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.9408	94.08%
OATP2B1 inhibitior	-	0.8599	85.99%
OATP1B1 inhibitior	+	0.8623	86.23%
OATP1B3 inhibitior	+	0.9438	94.38%
MATE1 inhibitior	-	0.6000	60.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.4728	47.28%
P-glycoprotein inhibitior	-	0.8913	89.13%
P-glycoprotein substrate	-	0.8247	82.47%
CYP3A4 substrate	+	0.5328	53.28%
CYP2C9 substrate	-	0.7714	77.14%
CYP2D6 substrate	-	0.8591	85.91%
CYP3A4 inhibition	-	0.8075	80.75%
CYP2C9 inhibition	-	0.6825	68.25%
CYP2C19 inhibition	+	0.5185	51.85%
CYP2D6 inhibition	-	0.8607	86.07%
CYP1A2 inhibition	-	0.6529	65.29%
CYP2C8 inhibition	+	0.6175	61.75%
CYP inhibitory promiscuity	-	0.7460	74.60%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8593	85.93%
Carcinogenicity (trinary)	Non-required	0.6870	68.70%
Eye corrosion	-	0.9709	97.09%
Eye irritation	+	0.8720	87.20%
Skin irritation	-	0.8087	80.87%
Skin corrosion	-	0.9904	99.04%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4509	45.09%
Micronuclear	-	0.8141	81.41%
Hepatotoxicity	-	0.6625	66.25%
skin sensitisation	-	0.7149	71.49%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	-	0.5420	54.20%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	-	0.7859	78.59%
Acute Oral Toxicity (c)	III	0.6341	63.41%
Estrogen receptor binding	+	0.8368	83.68%
Androgen receptor binding	+	0.6982	69.82%
Thyroid receptor binding	-	0.5626	56.26%
Glucocorticoid receptor binding	-	0.5465	54.65%
Aromatase binding	-	0.5429	54.29%
PPAR gamma	+	0.7051	70.51%
Honey bee toxicity	-	0.8096	80.96%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9848	98.48%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.72%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.95%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.16%	94.45%
CHEMBL2581	P07339	Cathepsin D	92.26%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.46%	99.17%
CHEMBL3437	Q16853	Amine oxidase, copper containing	87.13%	94.00%
CHEMBL4208	P20618	Proteasome component C5	86.69%	90.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	85.70%	94.62%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.09%	97.25%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.73%	90.71%
CHEMBL2535	P11166	Glucose transporter	82.22%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.91%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.67%	95.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.07%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587377
• LOTUS: LTS0185679
• wikiData: Q77564643