Anthrasesamone D

Details

• Internal ID: 8d8fc663-96a2-4ab2-8993-019ffdc1e02f
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones
• IUPAC Name: 1,2,4-trihydroxy-3-(4-methylpent-3-enyl)anthracene-9,10-dione
• InChI: InChI=1S/C20H18O5/c1-10(2)6-5-9-13-18(23)14-15(20(25)19(13)24)17(22)12-8-4-3-7-11(12)16(14)21/h3-4,6-8,23-25H,5,9H2,1-2H3
• InChI Key: RPCORGWURISLFX-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₈O₅
• Molecular Weight: 338.40 g/mol
• Exact Mass: 338.11542367 g/mol
• Topological Polar Surface Area (TPSA): 94.80 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 3.48
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

• 1,2,4-Trihydroxy-3-(4-methylpent-3-en-1-yl)anthracene-9,10-dione
• DTXSID40854564
• 1,2,4-trihydroxy-3-(4-methylpent-3-enyl)anthraquinone

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9645	96.45%
Caco-2	+	0.5069	50.69%
Blood Brain Barrier	-	0.5774	57.74%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7051	70.51%
OATP2B1 inhibitior	-	0.5658	56.58%
OATP1B1 inhibitior	+	0.8391	83.91%
OATP1B3 inhibitior	+	0.9267	92.67%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8125	81.25%
BSEP inhibitior	+	0.6040	60.40%
P-glycoprotein inhibitior	-	0.7533	75.33%
P-glycoprotein substrate	-	0.9053	90.53%
CYP3A4 substrate	-	0.5260	52.60%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8091	80.91%
CYP3A4 inhibition	-	0.8303	83.03%
CYP2C9 inhibition	+	0.7831	78.31%
CYP2C19 inhibition	-	0.6080	60.80%
CYP2D6 inhibition	-	0.7014	70.14%
CYP1A2 inhibition	+	0.7775	77.75%
CYP2C8 inhibition	-	0.9043	90.43%
CYP inhibitory promiscuity	+	0.6076	60.76%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6976	69.76%
Eye corrosion	-	0.9916	99.16%
Eye irritation	+	0.7533	75.33%
Skin irritation	-	0.6797	67.97%
Skin corrosion	-	0.8492	84.92%
Ames mutagenesis	+	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4219	42.19%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	-	0.6375	63.75%
skin sensitisation	-	0.6017	60.17%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.4501	45.01%
Acute Oral Toxicity (c)	III	0.6462	64.62%
Estrogen receptor binding	+	0.7137	71.37%
Androgen receptor binding	+	0.5661	56.61%
Thyroid receptor binding	-	0.6765	67.65%
Glucocorticoid receptor binding	+	0.8877	88.77%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.9366	93.66%
Honey bee toxicity	-	0.8882	88.82%
Biodegradation	-	0.8250	82.50%
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
CHEMBL2581	P07339	Cathepsin D	98.88%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.86%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.05%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	91.13%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.76%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	86.75%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.30%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.83%	99.23%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.55%	89.34%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	82.26%	96.67%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.27%	82.69%

Plants that contains it

• Sesamum indicum

Cross-Links

• PubChem: 71446056
• LOTUS: LTS0076305
• wikiData: Q82849244