Aspereusin C

Details

• Internal ID: 4d78dd0b-95a6-43cf-b69d-b8feb3033ccc
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: cis-(2S,3R)-2-[(4-hydroxy-2-methoxy-6-methylphenyl)methyl]-2-(hydroxymethyl)-3-methylcyclopentan-1-one
• InChI: InChI=1S/C16H22O4/c1-10-6-12(18)7-14(20-3)13(10)8-16(9-17)11(2)4-5-15(16)19/h6-7,11,17-18H,4-5,8-9H2,1-3H3/t11-,16-/m1/s1
• InChI Key: IVZGJEFGWCHYLK-BDJLRTHQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₄
• Molecular Weight: 278.34 g/mol
• Exact Mass: 278.15180918 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.23
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9881	98.81%
Caco-2	+	0.7774	77.74%
Blood Brain Barrier	-	0.5115	51.15%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.9224	92.24%
OATP2B1 inhibitior	-	0.8568	85.68%
OATP1B1 inhibitior	+	0.9333	93.33%
OATP1B3 inhibitior	+	0.8715	87.15%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.7551	75.51%
P-glycoprotein inhibitior	-	0.9466	94.66%
P-glycoprotein substrate	-	0.8166	81.66%
CYP3A4 substrate	+	0.5531	55.31%
CYP2C9 substrate	-	0.7666	76.66%
CYP2D6 substrate	-	0.7209	72.09%
CYP3A4 inhibition	-	0.5774	57.74%
CYP2C9 inhibition	-	0.6062	60.62%
CYP2C19 inhibition	-	0.7281	72.81%
CYP2D6 inhibition	-	0.9333	93.33%
CYP1A2 inhibition	+	0.7346	73.46%
CYP2C8 inhibition	-	0.5838	58.38%
CYP inhibitory promiscuity	-	0.8465	84.65%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7543	75.43%
Carcinogenicity (trinary)	Non-required	0.6591	65.91%
Eye corrosion	-	0.9911	99.11%
Eye irritation	-	0.8908	89.08%
Skin irritation	-	0.7783	77.83%
Skin corrosion	-	0.9793	97.93%
Ames mutagenesis	-	0.7454	74.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4374	43.74%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.5052	50.52%
skin sensitisation	-	0.8432	84.32%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.6592	65.92%
Acute Oral Toxicity (c)	III	0.5668	56.68%
Estrogen receptor binding	-	0.5852	58.52%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.6153	61.53%
Aromatase binding	-	0.6117	61.17%
PPAR gamma	+	0.6714	67.14%
Honey bee toxicity	-	0.8729	87.29%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9670	96.70%

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	96.67%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.26%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.87%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.60%	92.94%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.63%	94.00%
CHEMBL1937	Q92769	Histone deacetylase 2	88.48%	94.75%
CHEMBL2581	P07339	Cathepsin D	88.37%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.25%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.22%	99.17%
CHEMBL4581	P52732	Kinesin-like protein 1	85.43%	93.18%
CHEMBL4208	P20618	Proteasome component C5	84.80%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.73%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.14%	99.23%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.12%	96.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.01%	92.62%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.13%	90.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.06%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590895
• LOTUS: LTS0005642
• wikiData: Q105121419