Paeciloquinone D

Details

• Internal ID: b55a0848-31d5-42d5-8ffb-680d05b68b0f
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones
• IUPAC Name: 4-hydroxy-2-(1,3,6,8-tetrahydroxy-9,10-dioxoanthracen-2-yl)butanoic acid
• InChI: InChI=1S/C18H14O9/c19-2-1-7(18(26)27)12-11(22)5-9-14(16(12)24)17(25)13-8(15(9)23)3-6(20)4-10(13)21/h3-5,7,19-22,24H,1-2H2,(H,26,27)
• InChI Key: NSSMDOWGNWOYJY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₄O₉
• Molecular Weight: 374.30 g/mol
• Exact Mass: 374.06378202 g/mol
• Topological Polar Surface Area (TPSA): 173.00 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 0.84
• H-Bond Acceptor: 8
• H-Bond Donor: 6
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9078	90.78%
Caco-2	-	0.8404	84.04%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7338	73.38%
OATP2B1 inhibitior	-	0.5525	55.25%
OATP1B1 inhibitior	+	0.8658	86.58%
OATP1B3 inhibitior	+	0.9162	91.62%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8736	87.36%
P-glycoprotein inhibitior	-	0.9494	94.94%
P-glycoprotein substrate	-	0.8770	87.70%
CYP3A4 substrate	-	0.5277	52.77%
CYP2C9 substrate	-	0.6216	62.16%
CYP2D6 substrate	-	0.8652	86.52%
CYP3A4 inhibition	-	0.8346	83.46%
CYP2C9 inhibition	-	0.7955	79.55%
CYP2C19 inhibition	-	0.8310	83.10%
CYP2D6 inhibition	-	0.8878	88.78%
CYP1A2 inhibition	-	0.6020	60.20%
CYP2C8 inhibition	-	0.7950	79.50%
CYP inhibitory promiscuity	-	0.9100	91.00%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9011	90.11%
Carcinogenicity (trinary)	Non-required	0.7191	71.91%
Eye corrosion	-	0.9952	99.52%
Eye irritation	+	0.5656	56.56%
Skin irritation	-	0.7211	72.11%
Skin corrosion	-	0.9468	94.68%
Ames mutagenesis	+	0.5748	57.48%
Human Ether-a-go-go-Related Gene inhibition	-	0.5942	59.42%
Micronuclear	-	0.5808	58.08%
Hepatotoxicity	+	0.6160	61.60%
skin sensitisation	-	0.8405	84.05%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.5786	57.86%
Acute Oral Toxicity (c)	III	0.6674	66.74%
Estrogen receptor binding	+	0.8691	86.91%
Androgen receptor binding	+	0.6919	69.19%
Thyroid receptor binding	-	0.6548	65.48%
Glucocorticoid receptor binding	+	0.7284	72.84%
Aromatase binding	-	0.4873	48.73%
PPAR gamma	+	0.7524	75.24%
Honey bee toxicity	-	0.8981	89.81%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9128	91.28%

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	97.28%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.14%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.43%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.47%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.93%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.63%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.03%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.80%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	86.81%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.22%	99.23%
CHEMBL4208	P20618	Proteasome component C5	83.34%	90.00%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	82.14%	80.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.68%	86.92%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10474528
• LOTUS: LTS0121460
• wikiData: Q77310241