Phyllanthusiin E

Details

• Internal ID: 734d5e02-3d7b-4fcc-9485-0aefbb917db2
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Hydroxycoumarins > 7,8-dihydroxycoumarins
• IUPAC Name: 2-(11,12-dihydroxy-3,8-dioxo-2,7-dioxatricyclo[7.3.1.05,13]trideca-1(13),4,9,11-tetraen-4-yl)acetic acid
• InChI: InChI=1S/C13H8O8/c14-7-1-5-9-6(3-20-12(5)18)4(2-8(15)16)13(19)21-11(9)10(7)17/h1,14,17H,2-3H2,(H,15,16)
• InChI Key: DBBOJUGDRHJPND-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₈O₈
• Molecular Weight: 292.20 g/mol
• Exact Mass: 292.02191721 g/mol
• Topological Polar Surface Area (TPSA): 130.00 Ų
• XlogP: -0.40
• Atomic LogP (AlogP): 0.50
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7999	79.99%
Caco-2	-	0.8291	82.91%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7465	74.65%
OATP2B1 inhibitior	-	0.7017	70.17%
OATP1B1 inhibitior	+	0.8663	86.63%
OATP1B3 inhibitior	+	0.9121	91.21%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9223	92.23%
P-glycoprotein inhibitior	-	0.9531	95.31%
P-glycoprotein substrate	-	0.8870	88.70%
CYP3A4 substrate	-	0.5569	55.69%
CYP2C9 substrate	-	0.5788	57.88%
CYP2D6 substrate	-	0.8754	87.54%
CYP3A4 inhibition	-	0.8705	87.05%
CYP2C9 inhibition	-	0.8519	85.19%
CYP2C19 inhibition	-	0.8723	87.23%
CYP2D6 inhibition	-	0.9004	90.04%
CYP1A2 inhibition	-	0.8162	81.62%
CYP2C8 inhibition	-	0.7262	72.62%
CYP inhibitory promiscuity	-	0.9674	96.74%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6823	68.23%
Eye corrosion	-	0.9900	99.00%
Eye irritation	+	0.9528	95.28%
Skin irritation	-	0.7767	77.67%
Skin corrosion	-	0.9516	95.16%
Ames mutagenesis	-	0.5064	50.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.8648	86.48%
Micronuclear	+	0.7118	71.18%
Hepatotoxicity	+	0.7033	70.33%
skin sensitisation	-	0.8303	83.03%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.9080	90.80%
Acute Oral Toxicity (c)	III	0.4384	43.84%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	+	0.7057	70.57%
Thyroid receptor binding	-	0.8462	84.62%
Glucocorticoid receptor binding	+	0.6910	69.10%
Aromatase binding	-	0.6598	65.98%
PPAR gamma	+	0.6810	68.10%
Honey bee toxicity	-	0.9396	93.96%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9338	93.38%

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	99.04%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.61%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	92.04%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.33%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.51%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.38%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.04%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.79%	99.17%
CHEMBL2535	P11166	Glucose transporter	84.17%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.13%	94.00%
CHEMBL3194	P02766	Transthyretin	84.04%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.89%	99.15%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.52%	99.23%
CHEMBL4208	P20618	Proteasome component C5	80.84%	90.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.45%	85.14%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.26%	93.40%

Plants that contains it

• Geranium thunbergii
• Pelargonium reniforme
• Phyllanthus flexuosus

Cross-Links

• PubChem: 15742123
• NPASS: NPC7542
• LOTUS: LTS0041374
• wikiData: Q104974229