Aspergiodiquinone

Details

• Internal ID: 40d386cb-d14b-48a6-a27a-c2a15f35239d
• Taxonomy: Benzenoids > Naphthalenes > Naphthoquinones
• IUPAC Name: 4,7-dihydroxy-3,5-dimethylnaphthalene-1,2-dione
• SMILES (Canonical): CC1=CC(=CC2=C1C(=C(C(=O)C2=O)C)O)O
• SMILES (Isomeric): CC1=CC(=CC2=C1C(=C(C(=O)C2=O)C)O)O
• InChI: InChI=1S/C12H10O4/c1-5-3-7(13)4-8-9(5)10(14)6(2)11(15)12(8)16/h3-4,13-14H,1-2H3
• InChI Key: OMTIZOWMNANSKM-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₀O₄
• Molecular Weight: 218.20 g/mol
• Exact Mass: 218.05790880 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.76
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9950	99.50%
Caco-2	+	0.6036	60.36%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8047	80.47%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9224	92.24%
OATP1B3 inhibitior	+	0.9486	94.86%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9508	95.08%
P-glycoprotein inhibitior	-	0.9686	96.86%
P-glycoprotein substrate	-	0.9647	96.47%
CYP3A4 substrate	-	0.6009	60.09%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8650	86.50%
CYP3A4 inhibition	-	0.6921	69.21%
CYP2C9 inhibition	+	0.9362	93.62%
CYP2C19 inhibition	+	0.6531	65.31%
CYP2D6 inhibition	-	0.6025	60.25%
CYP1A2 inhibition	+	0.9156	91.56%
CYP2C8 inhibition	-	0.8479	84.79%
CYP inhibitory promiscuity	+	0.7491	74.91%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8971	89.71%
Carcinogenicity (trinary)	Non-required	0.5336	53.36%
Eye corrosion	-	0.9835	98.35%
Eye irritation	+	0.9268	92.68%
Skin irritation	+	0.6018	60.18%
Skin corrosion	-	0.8828	88.28%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6647	66.47%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	+	0.6232	62.32%
skin sensitisation	+	0.6519	65.19%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.7879	78.79%
Acute Oral Toxicity (c)	III	0.4751	47.51%
Estrogen receptor binding	-	0.5999	59.99%
Androgen receptor binding	+	0.6069	60.69%
Thyroid receptor binding	-	0.7998	79.98%
Glucocorticoid receptor binding	-	0.5679	56.79%
Aromatase binding	-	0.7175	71.75%
PPAR gamma	-	0.7349	73.49%
Honey bee toxicity	-	0.9402	94.02%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9928	99.28%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.85%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.32%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.49%	89.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.43%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	86.77%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	86.77%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.67%	99.23%
CHEMBL4208	P20618	Proteasome component C5	82.58%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.89%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.64%	99.15%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.23%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72708618
• LOTUS: LTS0236824
• wikiData: Q104193524