Leptosphaerin E

Details

• Internal ID: 9a7be3d7-7875-4536-ab3c-515a99790ab0
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: 1,3-dihydroxy-8-(hydroxymethyl)-6-methylxanthen-9-one
• InChI: InChI=1S/C15H12O5/c1-7-2-8(6-16)13-11(3-7)20-12-5-9(17)4-10(18)14(12)15(13)19/h2-5,16-18H,6H2,1H3
• InChI Key: ZEQFLUCNLABLNA-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂O₅
• Molecular Weight: 272.25 g/mol
• Exact Mass: 272.06847348 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.16
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

• 1,3-dihydroxy-8-(hydroxymethyl)-6-methylxanthen-9-one
• RefChem:152858
• CHEMBL1095459
• CHEBI:221413

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9419	94.19%
Caco-2	+	0.7455	74.55%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5897	58.97%
OATP2B1 inhibitior	-	0.5609	56.09%
OATP1B1 inhibitior	+	0.8476	84.76%
OATP1B3 inhibitior	+	0.9516	95.16%
MATE1 inhibitior	-	0.5400	54.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7549	75.49%
P-glycoprotein inhibitior	-	0.9128	91.28%
P-glycoprotein substrate	-	0.9054	90.54%
CYP3A4 substrate	+	0.5094	50.94%
CYP2C9 substrate	-	0.6117	61.17%
CYP2D6 substrate	-	0.8556	85.56%
CYP3A4 inhibition	+	0.7105	71.05%
CYP2C9 inhibition	-	0.6414	64.14%
CYP2C19 inhibition	-	0.6199	61.99%
CYP2D6 inhibition	-	0.9190	91.90%
CYP1A2 inhibition	+	0.8105	81.05%
CYP2C8 inhibition	-	0.6628	66.28%
CYP inhibitory promiscuity	+	0.7037	70.37%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6607	66.07%
Eye corrosion	-	0.9789	97.89%
Eye irritation	+	0.8368	83.68%
Skin irritation	-	0.7042	70.42%
Skin corrosion	-	0.9642	96.42%
Ames mutagenesis	+	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7437	74.37%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.8653	86.53%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.5667	56.67%
Acute Oral Toxicity (c)	III	0.7455	74.55%
Estrogen receptor binding	+	0.7935	79.35%
Androgen receptor binding	+	0.7889	78.89%
Thyroid receptor binding	-	0.5798	57.98%
Glucocorticoid receptor binding	+	0.9260	92.60%
Aromatase binding	+	0.6712	67.12%
PPAR gamma	+	0.8523	85.23%
Honey bee toxicity	-	0.9374	93.74%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.6649	66.49%

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	97.09%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.90%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.30%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	93.92%	94.73%
CHEMBL3192	Q9BY41	Histone deacetylase 8	93.51%	93.99%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.46%	89.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	90.69%	94.80%
CHEMBL1929	P47989	Xanthine dehydrogenase	89.73%	96.12%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.25%	94.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	85.29%	93.65%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.54%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.42%	99.17%
CHEMBL4208	P20618	Proteasome component C5	83.42%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.53%	86.33%
CHEMBL3194	P02766	Transthyretin	80.78%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46831409
• LOTUS: LTS0060275
• wikiData: Q77505586