Anthrasesamone E

Details

• Internal ID: f4c04081-79dc-4559-9716-4aed4a3ecb66
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones
• IUPAC Name: 1,2-dihydroxy-3-(4-methylpent-3-enyl)anthracene-9,10-dione
• InChI: InChI=1S/C20H18O4/c1-11(2)6-5-7-12-10-15-16(20(24)17(12)21)19(23)14-9-4-3-8-13(14)18(15)22/h3-4,6,8-10,21,24H,5,7H2,1-2H3
• InChI Key: BFDBBBGUDOEXSO-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₈O₄
• Molecular Weight: 322.40 g/mol
• Exact Mass: 322.12050905 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 3.77
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• 1,2-Dihydroxy-3-(4-methylpent-3-en-1-yl)anthracene-9,10-dione
• DTXSID80854563
• 1,2-dihydroxy-3-(4-methylpent-3-enyl)anthraquinone

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9815	98.15%
Caco-2	+	0.4889	48.89%
Blood Brain Barrier	-	0.5645	56.45%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8077	80.77%
OATP2B1 inhibitior	-	0.5680	56.80%
OATP1B1 inhibitior	+	0.8424	84.24%
OATP1B3 inhibitior	+	0.9167	91.67%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7787	77.87%
BSEP inhibitior	+	0.7294	72.94%
P-glycoprotein inhibitior	-	0.7154	71.54%
P-glycoprotein substrate	-	0.8803	88.03%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8091	80.91%
CYP3A4 inhibition	-	0.8774	87.74%
CYP2C9 inhibition	+	0.8324	83.24%
CYP2C19 inhibition	-	0.5524	55.24%
CYP2D6 inhibition	-	0.7089	70.89%
CYP1A2 inhibition	+	0.8184	81.84%
CYP2C8 inhibition	-	0.8777	87.77%
CYP inhibitory promiscuity	+	0.5313	53.13%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6588	65.88%
Eye corrosion	-	0.9921	99.21%
Eye irritation	+	0.5679	56.79%
Skin irritation	-	0.6804	68.04%
Skin corrosion	-	0.8597	85.97%
Ames mutagenesis	+	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4020	40.20%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.6016	60.16%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.4794	47.94%
Acute Oral Toxicity (c)	III	0.6675	66.75%
Estrogen receptor binding	+	0.8435	84.35%
Androgen receptor binding	+	0.6686	66.86%
Thyroid receptor binding	-	0.6102	61.02%
Glucocorticoid receptor binding	+	0.9284	92.84%
Aromatase binding	+	0.6031	60.31%
PPAR gamma	+	0.9309	93.09%
Honey bee toxicity	-	0.8433	84.33%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
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	99.32%	91.11%
CHEMBL2581	P07339	Cathepsin D	99.22%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	94.85%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.79%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	93.76%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.98%	89.00%
CHEMBL226	P30542	Adenosine A1 receptor	90.05%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.57%	86.33%
CHEMBL2535	P11166	Glucose transporter	85.33%	98.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.83%	96.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.21%	90.71%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.99%	96.67%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.60%	99.17%

Plants that contains it

• Sesamum indicum

Cross-Links

• PubChem: 71446055
• LOTUS: LTS0197595
• wikiData: Q82849243