2-(3-Ethenyl-2-methyloxiran-2-yl)-11-hydroxy-5-(hydroxymethyl)naphtho[2,3-h]chromene-4,7,12-trione

Details

• Internal ID: 8db81a32-f256-4890-b25f-ae1dea52dde8
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones
• IUPAC Name: 2-(3-ethenyl-2-methyloxiran-2-yl)-11-hydroxy-5-(hydroxymethyl)naphtho[2,3-h]chromene-4,7,12-trione
• InChI: InChI=1S/C23H16O7/c1-3-15-23(2,30-15)16-8-14(26)17-10(9-24)7-12-19(22(17)29-16)21(28)18-11(20(12)27)5-4-6-13(18)25/h3-8,15,24-25H,1,9H2,2H3
• InChI Key: AJZFEBJQAMXICU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₁₆O₇
• Molecular Weight: 404.40 g/mol
• Exact Mass: 404.08960285 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.57
• H-Bond Acceptor: 7
• 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	+	0.9558	95.58%
Caco-2	-	0.7722	77.22%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7634	76.34%
OATP2B1 inhibitior	-	0.5686	56.86%
OATP1B1 inhibitior	+	0.8377	83.77%
OATP1B3 inhibitior	+	0.9391	93.91%
MATE1 inhibitior	-	0.6600	66.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.5805	58.05%
P-glycoprotein inhibitior	-	0.4420	44.20%
P-glycoprotein substrate	+	0.5134	51.34%
CYP3A4 substrate	+	0.6648	66.48%
CYP2C9 substrate	-	0.6133	61.33%
CYP2D6 substrate	-	0.8559	85.59%
CYP3A4 inhibition	-	0.5526	55.26%
CYP2C9 inhibition	+	0.5477	54.77%
CYP2C19 inhibition	-	0.6279	62.79%
CYP2D6 inhibition	-	0.9237	92.37%
CYP1A2 inhibition	-	0.8011	80.11%
CYP2C8 inhibition	+	0.5875	58.75%
CYP inhibitory promiscuity	-	0.5314	53.14%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6702	67.02%
Eye corrosion	-	0.9866	98.66%
Eye irritation	-	0.7669	76.69%
Skin irritation	-	0.7310	73.10%
Skin corrosion	-	0.9160	91.60%
Ames mutagenesis	+	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6552	65.52%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	+	0.5302	53.02%
skin sensitisation	-	0.7371	73.71%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.5507	55.07%
Acute Oral Toxicity (c)	III	0.4680	46.80%
Estrogen receptor binding	+	0.7605	76.05%
Androgen receptor binding	+	0.7845	78.45%
Thyroid receptor binding	-	0.5311	53.11%
Glucocorticoid receptor binding	+	0.7890	78.90%
Aromatase binding	+	0.6495	64.95%
PPAR gamma	+	0.7542	75.42%
Honey bee toxicity	-	0.7625	76.25%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9681	96.81%

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	99.59%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.06%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.61%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.37%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	95.59%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	95.10%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.13%	99.23%
CHEMBL1937	Q92769	Histone deacetylase 2	90.28%	94.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.71%	94.00%
CHEMBL4530	P00488	Coagulation factor XIII	87.51%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.51%	86.33%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	85.36%	91.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.68%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.51%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 75212210
• LOTUS: LTS0162892
• wikiData: Q77309790