Coniosclerodione

Details

• Internal ID: a0fe4f93-7e1f-4511-bfc6-56b6e6e20621
• Taxonomy: Benzenoids > Naphthalenes > Naphthols and derivatives
• IUPAC Name: 3,8-dihydroxy-5-methyl-6-(3-methylbut-2-enoxy)acenaphthylene-1,2-dione
• InChI: InChI=1S/C18H16O5/c1-8(2)4-5-23-12-7-11(20)15-16-13(12)9(3)6-10(19)14(16)17(21)18(15)22/h4,6-7,19-20H,5H2,1-3H3
• InChI Key: FCPXFCYEMQOSCA-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₆O₅
• Molecular Weight: 312.30 g/mol
• Exact Mass: 312.09977361 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 2.65
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9967	99.67%
Caco-2	+	0.7858	78.58%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8544	85.44%
OATP2B1 inhibitior	-	0.5786	57.86%
OATP1B1 inhibitior	+	0.9532	95.32%
OATP1B3 inhibitior	+	0.8437	84.37%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7578	75.78%
P-glycoprotein inhibitior	-	0.8350	83.50%
P-glycoprotein substrate	-	0.9291	92.91%
CYP3A4 substrate	-	0.5471	54.71%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8065	80.65%
CYP3A4 inhibition	-	0.8284	82.84%
CYP2C9 inhibition	+	0.9347	93.47%
CYP2C19 inhibition	+	0.8779	87.79%
CYP2D6 inhibition	-	0.5403	54.03%
CYP1A2 inhibition	+	0.9643	96.43%
CYP2C8 inhibition	-	0.8205	82.05%
CYP inhibitory promiscuity	+	0.8375	83.75%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9611	96.11%
Carcinogenicity (trinary)	Non-required	0.6687	66.87%
Eye corrosion	-	0.9943	99.43%
Eye irritation	+	0.8072	80.72%
Skin irritation	-	0.7733	77.33%
Skin corrosion	-	0.9566	95.66%
Ames mutagenesis	-	0.6464	64.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.5471	54.71%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	+	0.6052	60.52%
skin sensitisation	-	0.6182	61.82%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.5435	54.35%
Acute Oral Toxicity (c)	III	0.6337	63.37%
Estrogen receptor binding	+	0.9104	91.04%
Androgen receptor binding	+	0.5671	56.71%
Thyroid receptor binding	-	0.6056	60.56%
Glucocorticoid receptor binding	+	0.8696	86.96%
Aromatase binding	+	0.7406	74.06%
PPAR gamma	+	0.7291	72.91%
Honey bee toxicity	-	0.9010	90.10%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	96.13%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	92.76%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.20%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.17%	95.56%
CHEMBL4208	P20618	Proteasome component C5	89.06%	90.00%
CHEMBL2581	P07339	Cathepsin D	89.03%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.67%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	87.51%	94.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.26%	94.00%
CHEMBL1951	P21397	Monoamine oxidase A	84.08%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.78%	89.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.86%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.77%	94.45%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.48%	99.15%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.74%	89.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 51032605
• LOTUS: LTS0061750
• wikiData: Q77378173