Hypocrenone A

Details

• Internal ID: 5f0be20c-2d7a-4344-bee4-4166ff1a3604
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: 2-phenylethyl 3-(3-oxocyclopenten-1-yl)propanoate
• InChI: InChI=1S/C16H18O3/c17-15-8-6-14(12-15)7-9-16(18)19-11-10-13-4-2-1-3-5-13/h1-5,12H,6-11H2
• InChI Key: GGKILDOHZWTCMV-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈O₃
• Molecular Weight: 258.31 g/mol
• Exact Mass: 258.125594432 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.84
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9967	99.67%
Caco-2	-	0.5746	57.46%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.9082	90.82%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9040	90.40%
OATP1B3 inhibitior	+	0.9546	95.46%
MATE1 inhibitior	-	0.6600	66.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.7137	71.37%
P-glycoprotein inhibitior	-	0.8848	88.48%
P-glycoprotein substrate	-	0.9112	91.12%
CYP3A4 substrate	-	0.5104	51.04%
CYP2C9 substrate	-	0.5821	58.21%
CYP2D6 substrate	-	0.8649	86.49%
CYP3A4 inhibition	-	0.8819	88.19%
CYP2C9 inhibition	-	0.5904	59.04%
CYP2C19 inhibition	+	0.6881	68.81%
CYP2D6 inhibition	-	0.8660	86.60%
CYP1A2 inhibition	-	0.7147	71.47%
CYP2C8 inhibition	-	0.5854	58.54%
CYP inhibitory promiscuity	-	0.5427	54.27%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8593	85.93%
Carcinogenicity (trinary)	Non-required	0.6695	66.95%
Eye corrosion	-	0.8970	89.70%
Eye irritation	+	0.5838	58.38%
Skin irritation	-	0.8424	84.24%
Skin corrosion	-	0.9916	99.16%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7577	75.77%
Micronuclear	-	0.8615	86.15%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.6286	62.86%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.6034	60.34%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	-	0.8038	80.38%
Acute Oral Toxicity (c)	III	0.5239	52.39%
Estrogen receptor binding	+	0.7591	75.91%
Androgen receptor binding	-	0.5388	53.88%
Thyroid receptor binding	-	0.6687	66.87%
Glucocorticoid receptor binding	-	0.6346	63.46%
Aromatase binding	-	0.5504	55.04%
PPAR gamma	-	0.5291	52.91%
Honey bee toxicity	-	0.8813	88.13%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9804	98.04%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.97%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.91%	91.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	94.85%	94.62%
CHEMBL2581	P07339	Cathepsin D	93.89%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	89.62%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.11%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.77%	95.56%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	87.24%	92.67%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.73%	99.17%
CHEMBL4208	P20618	Proteasome component C5	82.42%	90.00%

Plants that contains it

• Elaphoglossum gayanum

Cross-Links

• PubChem: 139583122
• LOTUS: LTS0271487
• wikiData: Q105011674