Pyxidicycline A

Details

• Internal ID: 8a8f60cc-aef9-42b9-9b2f-e599e603338a
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones
• IUPAC Name: 10,12-dihydroxy-2-(2-hydroxyethyl)-1-methylnaphtho[2,3-g]isoquinoline-3,6,11-trione
• InChI: InChI=1S/C20H15NO6/c1-9-15-10(8-14(24)21(9)5-6-22)7-12-17(19(15)26)20(27)16-11(18(12)25)3-2-4-13(16)23/h2-4,7-8,22-23,26H,5-6H2,1H3
• InChI Key: HYPICGLKTBKUOG-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₅NO₆
• Molecular Weight: 365.30 g/mol
• Exact Mass: 365.08993720 g/mol
• Topological Polar Surface Area (TPSA): 115.00 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 1.49
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9330	93.30%
Caco-2	-	0.6036	60.36%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5857	58.57%
OATP2B1 inhibitior	-	0.5677	56.77%
OATP1B1 inhibitior	+	0.8646	86.46%
OATP1B3 inhibitior	+	0.9417	94.17%
MATE1 inhibitior	-	0.6600	66.00%
OCT2 inhibitior	-	0.5820	58.20%
BSEP inhibitior	-	0.6267	62.67%
P-glycoprotein inhibitior	-	0.8889	88.89%
P-glycoprotein substrate	-	0.5615	56.15%
CYP3A4 substrate	+	0.5773	57.73%
CYP2C9 substrate	-	0.6018	60.18%
CYP2D6 substrate	-	0.8794	87.94%
CYP3A4 inhibition	-	0.5774	57.74%
CYP2C9 inhibition	-	0.7400	74.00%
CYP2C19 inhibition	-	0.7172	71.72%
CYP2D6 inhibition	-	0.8627	86.27%
CYP1A2 inhibition	+	0.5101	51.01%
CYP2C8 inhibition	-	0.6564	65.64%
CYP inhibitory promiscuity	+	0.5490	54.90%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5983	59.83%
Eye corrosion	-	0.9918	99.18%
Eye irritation	-	0.8427	84.27%
Skin irritation	-	0.8390	83.90%
Skin corrosion	-	0.9527	95.27%
Ames mutagenesis	+	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7387	73.87%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	+	0.5765	57.65%
skin sensitisation	-	0.9171	91.71%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.5864	58.64%
Acute Oral Toxicity (c)	III	0.7556	75.56%
Estrogen receptor binding	+	0.7897	78.97%
Androgen receptor binding	+	0.5303	53.03%
Thyroid receptor binding	-	0.5747	57.47%
Glucocorticoid receptor binding	+	0.9023	90.23%
Aromatase binding	+	0.6793	67.93%
PPAR gamma	+	0.7322	73.22%
Honey bee toxicity	-	0.9370	93.70%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	-	0.8074	80.74%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.44%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.51%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	95.00%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.44%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.52%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.98%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.86%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.81%	94.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	90.78%	96.67%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.62%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	90.16%	94.73%
CHEMBL1937	Q92769	Histone deacetylase 2	86.87%	94.75%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.46%	93.03%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.12%	90.71%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.73%	100.00%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	81.13%	80.78%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.20%	93.99%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584764
• LOTUS: LTS0169637
• wikiData: Q77375434