Paeciloquinone B

Details

• Internal ID: e7e09123-e0d8-480a-86c5-6b0eed64d1bf
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones
• IUPAC Name: 5-oxo-2-(1,3,6,8-tetrahydroxy-9,10-dioxoanthracen-2-yl)hexanoic acid
• InChI: InChI=1S/C20H16O9/c1-7(21)2-3-9(20(28)29)14-13(24)6-11-16(18(14)26)19(27)15-10(17(11)25)4-8(22)5-12(15)23/h4-6,9,22-24,26H,2-3H2,1H3,(H,28,29)
• InChI Key: HTBJCSXYMPBHJQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₆O₉
• Molecular Weight: 400.30 g/mol
• Exact Mass: 400.07943208 g/mol
• Topological Polar Surface Area (TPSA): 169.00 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.82
• H-Bond Acceptor: 8
• H-Bond Donor: 5
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9432	94.32%
Caco-2	-	0.7780	77.80%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8222	82.22%
OATP2B1 inhibitior	-	0.5620	56.20%
OATP1B1 inhibitior	+	0.8571	85.71%
OATP1B3 inhibitior	+	0.9245	92.45%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8216	82.16%
P-glycoprotein inhibitior	-	0.9073	90.73%
P-glycoprotein substrate	-	0.8164	81.64%
CYP3A4 substrate	+	0.5168	51.68%
CYP2C9 substrate	+	0.6107	61.07%
CYP2D6 substrate	-	0.8753	87.53%
CYP3A4 inhibition	-	0.7554	75.54%
CYP2C9 inhibition	-	0.7255	72.55%
CYP2C19 inhibition	-	0.8520	85.20%
CYP2D6 inhibition	-	0.8751	87.51%
CYP1A2 inhibition	+	0.6022	60.22%
CYP2C8 inhibition	-	0.7813	78.13%
CYP inhibitory promiscuity	-	0.8539	85.39%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8922	89.22%
Carcinogenicity (trinary)	Non-required	0.6798	67.98%
Eye corrosion	-	0.9937	99.37%
Eye irritation	-	0.6967	69.67%
Skin irritation	-	0.5906	59.06%
Skin corrosion	-	0.7962	79.62%
Ames mutagenesis	+	0.5802	58.02%
Human Ether-a-go-go-Related Gene inhibition	-	0.5735	57.35%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.8591	85.91%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.6248	62.48%
Acute Oral Toxicity (c)	III	0.5401	54.01%
Estrogen receptor binding	+	0.8047	80.47%
Androgen receptor binding	+	0.6410	64.10%
Thyroid receptor binding	-	0.6485	64.85%
Glucocorticoid receptor binding	+	0.6367	63.67%
Aromatase binding	-	0.6658	66.58%
PPAR gamma	+	0.6331	63.31%
Honey bee toxicity	-	0.8947	89.47%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9943	99.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.74%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.64%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.39%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.52%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.13%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.93%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.67%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.44%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.43%	99.23%
CHEMBL1951	P21397	Monoamine oxidase A	86.06%	91.49%
CHEMBL4208	P20618	Proteasome component C5	85.87%	90.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.16%	96.38%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	85.12%	95.17%
CHEMBL3401	O75469	Pregnane X receptor	84.31%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.14%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10431092
• LOTUS: LTS0014498
• wikiData: Q77279729