Paeciloquinone C

Details

• Internal ID: 95ac3899-9fa8-476a-bb45-f055cffed0ae
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones
• IUPAC Name: 1,3,6,8-tetrahydroxy-2-(hydroxymethyl)anthracene-9,10-dione
• InChI: InChI=1S/C15H10O7/c16-4-8-9(18)3-7-12(14(8)21)15(22)11-6(13(7)20)1-5(17)2-10(11)19/h1-3,16-19,21H,4H2
• InChI Key: JJYHRGDWAIFSGA-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₀O₇
• Molecular Weight: 302.23 g/mol
• Exact Mass: 302.04265265 g/mol
• Topological Polar Surface Area (TPSA): 135.00 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 0.78
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 1

Synonyms

• SCHEMBL9230208
• 1,3,6,8-tetrahydroxy-2-(hydroxymethyl) anthraquinone

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9764	97.64%
Caco-2	-	0.7283	72.83%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7419	74.19%
OATP2B1 inhibitior	-	0.6821	68.21%
OATP1B1 inhibitior	+	0.8514	85.14%
OATP1B3 inhibitior	+	0.8486	84.86%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9498	94.98%
P-glycoprotein inhibitior	-	0.9550	95.50%
P-glycoprotein substrate	-	0.9347	93.47%
CYP3A4 substrate	-	0.5693	56.93%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8175	81.75%
CYP3A4 inhibition	-	0.8474	84.74%
CYP2C9 inhibition	-	0.6783	67.83%
CYP2C19 inhibition	-	0.6161	61.61%
CYP2D6 inhibition	-	0.9034	90.34%
CYP1A2 inhibition	+	0.6838	68.38%
CYP2C8 inhibition	-	0.7466	74.66%
CYP inhibitory promiscuity	-	0.6516	65.16%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8485	84.85%
Carcinogenicity (trinary)	Non-required	0.7041	70.41%
Eye corrosion	-	0.9924	99.24%
Eye irritation	+	0.8943	89.43%
Skin irritation	-	0.5713	57.13%
Skin corrosion	-	0.9650	96.50%
Ames mutagenesis	+	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7917	79.17%
Micronuclear	+	0.5959	59.59%
Hepatotoxicity	+	0.5228	52.28%
skin sensitisation	-	0.6969	69.69%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.4582	45.82%
Acute Oral Toxicity (c)	III	0.5421	54.21%
Estrogen receptor binding	+	0.7860	78.60%
Androgen receptor binding	-	0.5274	52.74%
Thyroid receptor binding	-	0.6284	62.84%
Glucocorticoid receptor binding	+	0.8797	87.97%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.8120	81.20%
Honey bee toxicity	-	0.9110	91.10%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9686	96.86%

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	97.78%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.40%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.36%	89.00%
CHEMBL1929	P47989	Xanthine dehydrogenase	89.11%	96.12%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.76%	95.56%
CHEMBL4208	P20618	Proteasome component C5	87.24%	90.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.22%	99.15%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	86.26%	91.71%
CHEMBL226	P30542	Adenosine A1 receptor	85.39%	95.93%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.12%	99.23%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.80%	86.92%
CHEMBL1951	P21397	Monoamine oxidase A	82.45%	91.49%
CHEMBL3194	P02766	Transthyretin	80.88%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	80.20%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11779662
• LOTUS: LTS0241251
• wikiData: Q77494935