Myeloconone A2

Details

• Internal ID: 96ab36a8-cbc1-475a-a810-0cef211a134b
• Taxonomy: Benzenoids > Phenalenes > Phenalenones
• IUPAC Name: 6,7,9-trihydroxy-4,8-dimethoxy-3-methylphenalen-1-one
• InChI: InChI=1S/C16H14O6/c1-6-4-7(17)11-13-10(6)9(21-2)5-8(18)12(13)15(20)16(22-3)14(11)19/h4-5,18-20H,1-3H3
• InChI Key: XUQNUNNKJDRYJL-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₄O₆
• Molecular Weight: 302.28 g/mol
• Exact Mass: 302.07903816 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.57
• H-Bond Acceptor: 6
• 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	+	0.9918	99.18%
Caco-2	+	0.5870	58.70%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5703	57.03%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8855	88.55%
OATP1B3 inhibitior	+	0.9205	92.05%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.7827	78.27%
P-glycoprotein inhibitior	-	0.7901	79.01%
P-glycoprotein substrate	-	0.9150	91.50%
CYP3A4 substrate	+	0.5237	52.37%
CYP2C9 substrate	-	0.8007	80.07%
CYP2D6 substrate	-	0.8458	84.58%
CYP3A4 inhibition	+	0.6803	68.03%
CYP2C9 inhibition	+	0.5388	53.88%
CYP2C19 inhibition	+	0.7260	72.60%
CYP2D6 inhibition	-	0.7752	77.52%
CYP1A2 inhibition	+	0.8830	88.30%
CYP2C8 inhibition	-	0.6013	60.13%
CYP inhibitory promiscuity	+	0.8868	88.68%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9243	92.43%
Carcinogenicity (trinary)	Non-required	0.5813	58.13%
Eye corrosion	-	0.9894	98.94%
Eye irritation	+	0.9230	92.30%
Skin irritation	-	0.6712	67.12%
Skin corrosion	-	0.9601	96.01%
Ames mutagenesis	+	0.5846	58.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.5312	53.12%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.7146	71.46%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.5924	59.24%
Acute Oral Toxicity (c)	III	0.4488	44.88%
Estrogen receptor binding	+	0.8907	89.07%
Androgen receptor binding	-	0.6477	64.77%
Thyroid receptor binding	-	0.5136	51.36%
Glucocorticoid receptor binding	+	0.7382	73.82%
Aromatase binding	+	0.6302	63.02%
PPAR gamma	+	0.6672	66.72%
Honey bee toxicity	-	0.8923	89.23%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9891	98.91%

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	97.30%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.41%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.31%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.95%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.72%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.61%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.50%	85.14%
CHEMBL2581	P07339	Cathepsin D	88.28%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.96%	89.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	87.31%	93.99%
CHEMBL2535	P11166	Glucose transporter	85.45%	98.75%
CHEMBL1937	Q92769	Histone deacetylase 2	85.17%	94.75%
CHEMBL4208	P20618	Proteasome component C5	85.09%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.21%	99.17%
CHEMBL3194	P02766	Transthyretin	82.85%	90.71%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	81.88%	92.68%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101109484
• LOTUS: LTS0266761
• wikiData: Q77514329