Coptirhoquinone A

Details

• Internal ID: 9156696b-7931-4a0d-bbd0-35ccfdc6647d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylquinones > Ubiquinones
• IUPAC Name: methyl 2-(4,5-dimethoxy-2-methylsulfanyl-3,6-dioxocyclohexa-1,4-dien-1-yl)acetate
• SMILES (Canonical): COC1=C(C(=O)C(=C(C1=O)CC(=O)OC)SC)OC
• SMILES (Isomeric): COC1=C(C(=O)C(=C(C1=O)CC(=O)OC)SC)OC
• InChI: InChI=1S/C12H14O6S/c1-16-7(13)5-6-8(14)10(17-2)11(18-3)9(15)12(6)19-4/h5H2,1-4H3
• InChI Key: MUUKBLGRNWMPEA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₆S
• Molecular Weight: 286.30 g/mol
• Exact Mass: 286.05110934 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 0.82
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9768	97.68%
Caco-2	+	0.7041	70.41%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6915	69.15%
OATP2B1 inhibitior	-	0.8557	85.57%
OATP1B1 inhibitior	+	0.9197	91.97%
OATP1B3 inhibitior	+	0.9410	94.10%
MATE1 inhibitior	-	0.6200	62.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.7895	78.95%
P-glycoprotein inhibitior	-	0.8335	83.35%
P-glycoprotein substrate	-	0.8510	85.10%
CYP3A4 substrate	-	0.5673	56.73%
CYP2C9 substrate	-	0.5820	58.20%
CYP2D6 substrate	-	0.8704	87.04%
CYP3A4 inhibition	-	0.8755	87.55%
CYP2C9 inhibition	-	0.8891	88.91%
CYP2C19 inhibition	-	0.7005	70.05%
CYP2D6 inhibition	-	0.8830	88.30%
CYP1A2 inhibition	-	0.8356	83.56%
CYP2C8 inhibition	-	0.9233	92.33%
CYP inhibitory promiscuity	-	0.6438	64.38%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6486	64.86%
Carcinogenicity (trinary)	Non-required	0.6797	67.97%
Eye corrosion	-	0.9541	95.41%
Eye irritation	+	0.8007	80.07%
Skin irritation	-	0.7715	77.15%
Skin corrosion	-	0.9800	98.00%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5348	53.48%
Micronuclear	-	0.5000	50.00%
Hepatotoxicity	+	0.6460	64.60%
skin sensitisation	-	0.7293	72.93%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	+	0.6524	65.24%
Acute Oral Toxicity (c)	III	0.4900	49.00%
Estrogen receptor binding	+	0.5468	54.68%
Androgen receptor binding	-	0.5174	51.74%
Thyroid receptor binding	-	0.6129	61.29%
Glucocorticoid receptor binding	-	0.6184	61.84%
Aromatase binding	-	0.7735	77.35%
PPAR gamma	-	0.7136	71.36%
Honey bee toxicity	-	0.9170	91.70%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9711	97.11%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.37%	85.14%
CHEMBL2581	P07339	Cathepsin D	91.44%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.15%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.28%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.63%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.94%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.34%	99.23%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.06%	94.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145720676
• LOTUS: LTS0123034
• wikiData: Q104172084