Ehretione

Details

• Internal ID: e020dab2-2201-4f71-8094-cb6122a804d5
• Taxonomy: Benzenoids > Naphthalenes > Naphthoquinones
• IUPAC Name: 5-hydroxy-6-(5-hydroxy-7-methyl-1,4-dioxonaphthalen-2-yl)-2-methylnaphthalene-1,4-dione
• InChI: InChI=1S/C22H14O6/c1-9-5-14-18(15(23)6-9)17(25)8-13(21(14)27)11-3-4-12-19(22(11)28)16(24)7-10(2)20(12)26/h3-8,23,28H,1-2H3
• InChI Key: OKUZAUKRUHKKTO-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₁₄O₆
• Molecular Weight: 374.30 g/mol
• Exact Mass: 374.07903816 g/mol
• Topological Polar Surface Area (TPSA): 109.00 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.19
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9968	99.68%
Caco-2	+	0.6324	63.24%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.9018	90.18%
OATP2B1 inhibitior	-	0.5674	56.74%
OATP1B1 inhibitior	+	0.8896	88.96%
OATP1B3 inhibitior	+	0.9148	91.48%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.6566	65.66%
P-glycoprotein inhibitior	-	0.8560	85.60%
P-glycoprotein substrate	-	0.8388	83.88%
CYP3A4 substrate	+	0.5219	52.19%
CYP2C9 substrate	-	0.8009	80.09%
CYP2D6 substrate	-	0.8664	86.64%
CYP3A4 inhibition	-	0.7006	70.06%
CYP2C9 inhibition	+	0.9592	95.92%
CYP2C19 inhibition	+	0.7766	77.66%
CYP2D6 inhibition	-	0.7041	70.41%
CYP1A2 inhibition	+	0.9159	91.59%
CYP2C8 inhibition	-	0.7705	77.05%
CYP inhibitory promiscuity	+	0.8403	84.03%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8088	80.88%
Carcinogenicity (trinary)	Non-required	0.5102	51.02%
Eye corrosion	-	0.9965	99.65%
Eye irritation	-	0.5481	54.81%
Skin irritation	-	0.5908	59.08%
Skin corrosion	-	0.9423	94.23%
Ames mutagenesis	+	0.5436	54.36%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	+	0.6680	66.80%
skin sensitisation	-	0.6582	65.82%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.5781	57.81%
Acute Oral Toxicity (c)	III	0.4962	49.62%
Estrogen receptor binding	+	0.8764	87.64%
Androgen receptor binding	+	0.7922	79.22%
Thyroid receptor binding	-	0.6905	69.05%
Glucocorticoid receptor binding	+	0.7465	74.65%
Aromatase binding	-	0.6721	67.21%
PPAR gamma	+	0.5938	59.38%
Honey bee toxicity	-	0.9321	93.21%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
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
CHEMBL1951	P21397	Monoamine oxidase A	99.25%	91.49%
CHEMBL2581	P07339	Cathepsin D	97.82%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.24%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.88%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.71%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.88%	99.15%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	86.07%	96.67%
CHEMBL4208	P20618	Proteasome component C5	85.02%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	83.81%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.37%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.72%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.54%	94.00%

Plants that contains it

• Diospyros ehretioides

Cross-Links

• PubChem: 85886960
• LOTUS: LTS0071045
• wikiData: Q105193783