Phaseolorin E

Details

• Internal ID: 08ff8cd4-26b9-471f-b871-8ca5da492449
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: (1S,3S,4aR,9aR)-1,8,9a-trihydroxy-4a-(hydroxymethyl)-3-methyl-2,3-dihydro-1H-xanthene-4,9-dione
• InChI: InChI=1S/C15H16O7/c1-7-5-10(18)15(21)13(20)11-8(17)3-2-4-9(11)22-14(15,6-16)12(7)19/h2-4,7,10,16-18,21H,5-6H2,1H3/t7-,10-,14-,15-/m0/s1
• InChI Key: PLWNAXFDDOETNB-HGFQVTMISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₇
• Molecular Weight: 308.28 g/mol
• Exact Mass: 308.08960285 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): -0.60
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7654	76.54%
Caco-2	-	0.8324	83.24%
Blood Brain Barrier	-	0.5615	56.15%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5660	56.60%
OATP2B1 inhibitior	-	0.8599	85.99%
OATP1B1 inhibitior	+	0.9059	90.59%
OATP1B3 inhibitior	+	0.9581	95.81%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9374	93.74%
P-glycoprotein inhibitior	-	0.9774	97.74%
P-glycoprotein substrate	-	0.6386	63.86%
CYP3A4 substrate	+	0.5932	59.32%
CYP2C9 substrate	-	0.8081	80.81%
CYP2D6 substrate	-	0.8181	81.81%
CYP3A4 inhibition	-	0.7732	77.32%
CYP2C9 inhibition	-	0.9182	91.82%
CYP2C19 inhibition	-	0.8874	88.74%
CYP2D6 inhibition	-	0.9390	93.90%
CYP1A2 inhibition	-	0.6550	65.50%
CYP2C8 inhibition	-	0.8144	81.44%
CYP inhibitory promiscuity	-	0.9523	95.23%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6661	66.61%
Eye corrosion	-	0.9926	99.26%
Eye irritation	-	0.8716	87.16%
Skin irritation	-	0.7663	76.63%
Skin corrosion	-	0.9384	93.84%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7870	78.70%
Micronuclear	-	0.6441	64.41%
Hepatotoxicity	+	0.5283	52.83%
skin sensitisation	-	0.8482	84.82%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.6268	62.68%
Acute Oral Toxicity (c)	III	0.5385	53.85%
Estrogen receptor binding	+	0.6829	68.29%
Androgen receptor binding	+	0.7644	76.44%
Thyroid receptor binding	+	0.5509	55.09%
Glucocorticoid receptor binding	+	0.7144	71.44%
Aromatase binding	+	0.5630	56.30%
PPAR gamma	+	0.6625	66.25%
Honey bee toxicity	-	0.9122	91.22%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.8102	81.02%

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	97.57%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.47%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.95%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.25%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.24%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.37%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.21%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.70%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.49%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.80%	100.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.53%	93.99%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.69%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	80.66%	94.73%
CHEMBL4208	P20618	Proteasome component C5	80.10%	90.00%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	80.05%	85.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682909
• LOTUS: LTS0237587
• wikiData: Q105211289