Aculeatusquinone C

Details

• Internal ID: 382082cb-32e3-48e0-ab73-0443a4874c58
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Xylenes > Xylenols > p-Xylenols
• IUPAC Name: (4S,5R,6S)-3,4-dihydroxy-6-(3-hydroxy-2,5-dimethylphenoxy)-5-methoxy-2,5-dimethylcyclohex-2-en-1-one
• InChI: InChI=1S/C17H22O6/c1-8-6-11(18)9(2)12(7-8)23-16-14(20)10(3)13(19)15(21)17(16,4)22-5/h6-7,15-16,18-19,21H,1-5H3/t15-,16+,17+/m0/s1
• InChI Key: VLBYFJQRLHIMDC-GVDBMIGSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₆
• Molecular Weight: 322.40 g/mol
• Exact Mass: 322.14163842 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.94
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9882	98.82%
Caco-2	+	0.6958	69.58%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8183	81.83%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9015	90.15%
OATP1B3 inhibitior	+	0.9587	95.87%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.5084	50.84%
P-glycoprotein inhibitior	-	0.8193	81.93%
P-glycoprotein substrate	-	0.8617	86.17%
CYP3A4 substrate	+	0.5777	57.77%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8305	83.05%
CYP3A4 inhibition	-	0.7074	70.74%
CYP2C9 inhibition	-	0.7312	73.12%
CYP2C19 inhibition	+	0.6599	65.99%
CYP2D6 inhibition	-	0.9026	90.26%
CYP1A2 inhibition	+	0.6454	64.54%
CYP2C8 inhibition	-	0.7078	70.78%
CYP inhibitory promiscuity	+	0.5684	56.84%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7997	79.97%
Carcinogenicity (trinary)	Non-required	0.6023	60.23%
Eye corrosion	-	0.9726	97.26%
Eye irritation	-	0.7251	72.51%
Skin irritation	-	0.6675	66.75%
Skin corrosion	-	0.9319	93.19%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4032	40.32%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	-	0.6243	62.43%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.4731	47.31%
Acute Oral Toxicity (c)	III	0.6057	60.57%
Estrogen receptor binding	+	0.7591	75.91%
Androgen receptor binding	+	0.6039	60.39%
Thyroid receptor binding	+	0.6826	68.26%
Glucocorticoid receptor binding	+	0.6270	62.70%
Aromatase binding	-	0.5272	52.72%
PPAR gamma	+	0.7475	74.75%
Honey bee toxicity	-	0.7751	77.51%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9820	98.20%

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	96.12%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.51%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.11%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	88.72%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.99%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.73%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.83%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.43%	94.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.37%	92.94%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.13%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.51%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	81.46%	91.19%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.40%	99.15%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71606916
• LOTUS: LTS0009354
• wikiData: Q75063563