Phaseolorin I

Details

• Internal ID: 03ffb8de-1648-4b37-9422-ced5c44114fc
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones
• IUPAC Name: (4,5,7-trihydroxy-9,10-dioxoanthracen-2-yl)methyl acetate
• InChI: InChI=1S/C17H12O7/c1-7(18)24-6-8-2-10-14(12(20)3-8)17(23)15-11(16(10)22)4-9(19)5-13(15)21/h2-5,19-21H,6H2,1H3
• InChI Key: DIMJUUQTDDQEOZ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₂O₇
• Molecular Weight: 328.27 g/mol
• Exact Mass: 328.05830272 g/mol
• Topological Polar Surface Area (TPSA): 121.00 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 1.64
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

• (4,5,7-Trihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)methyl acetate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9632	96.32%
Caco-2	-	0.6143	61.43%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8162	81.62%
OATP2B1 inhibitior	+	0.5694	56.94%
OATP1B1 inhibitior	+	0.9205	92.05%
OATP1B3 inhibitior	+	0.9273	92.73%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8346	83.46%
P-glycoprotein inhibitior	-	0.8935	89.35%
P-glycoprotein substrate	-	0.9384	93.84%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.5852	58.52%
CYP2D6 substrate	-	0.8773	87.73%
CYP3A4 inhibition	-	0.7953	79.53%
CYP2C9 inhibition	+	0.6215	62.15%
CYP2C19 inhibition	-	0.6203	62.03%
CYP2D6 inhibition	-	0.7652	76.52%
CYP1A2 inhibition	+	0.5385	53.85%
CYP2C8 inhibition	-	0.7273	72.73%
CYP inhibitory promiscuity	-	0.5351	53.51%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8758	87.58%
Carcinogenicity (trinary)	Non-required	0.7007	70.07%
Eye corrosion	-	0.9928	99.28%
Eye irritation	+	0.7712	77.12%
Skin irritation	-	0.7124	71.24%
Skin corrosion	-	0.9505	95.05%
Ames mutagenesis	+	0.7646	76.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.7924	79.24%
Micronuclear	-	0.5226	52.26%
Hepatotoxicity	+	0.6835	68.35%
skin sensitisation	-	0.9087	90.87%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.7898	78.98%
Acute Oral Toxicity (c)	III	0.5874	58.74%
Estrogen receptor binding	+	0.8653	86.53%
Androgen receptor binding	+	0.7519	75.19%
Thyroid receptor binding	-	0.6801	68.01%
Glucocorticoid receptor binding	+	0.8475	84.75%
Aromatase binding	-	0.5889	58.89%
PPAR gamma	+	0.6812	68.12%
Honey bee toxicity	-	0.8999	89.99%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5050	50.50%
Fish aquatic toxicity	+	0.9930	99.30%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.05%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.77%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.67%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	90.84%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.13%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	88.67%	94.73%
CHEMBL4208	P20618	Proteasome component C5	88.53%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.26%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.27%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.12%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.75%	96.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.35%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.50%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	82.40%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.35%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.16%	99.15%
CHEMBL1929	P47989	Xanthine dehydrogenase	81.93%	96.12%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682643
• LOTUS: LTS0181826
• wikiData: Q104981505