Leptosphaerin K

Details

• Internal ID: 573d41ef-dce1-468b-981f-f459e10efdcc
• Taxonomy: Organoheterocyclic compounds > Benzofurans > Benzofuranones
• IUPAC Name: (1R)-4-hydroxy-6-methoxy-1,7-dimethyl-3-oxo-2-benzofuran-1-carboxylic acid
• InChI: InChI=1S/C12H12O6/c1-5-7(17-3)4-6(13)8-9(5)12(2,11(15)16)18-10(8)14/h4,13H,1-3H3,(H,15,16)/t12-/m1/s1
• InChI Key: QOQSTJDMRMIGSA-GFCCVEGCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂O₆
• Molecular Weight: 252.22 g/mol
• Exact Mass: 252.06338810 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.18
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9650	96.50%
Caco-2	-	0.6776	67.76%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7207	72.07%
OATP2B1 inhibitior	-	0.8592	85.92%
OATP1B1 inhibitior	+	0.8947	89.47%
OATP1B3 inhibitior	+	0.8791	87.91%
MATE1 inhibitior	-	0.6600	66.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9586	95.86%
P-glycoprotein inhibitior	-	0.9347	93.47%
P-glycoprotein substrate	-	0.9192	91.92%
CYP3A4 substrate	+	0.5420	54.20%
CYP2C9 substrate	+	0.5714	57.14%
CYP2D6 substrate	-	0.8906	89.06%
CYP3A4 inhibition	-	0.8535	85.35%
CYP2C9 inhibition	-	0.9048	90.48%
CYP2C19 inhibition	-	0.9432	94.32%
CYP2D6 inhibition	-	0.9493	94.93%
CYP1A2 inhibition	-	0.7580	75.80%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	-	0.8454	84.54%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9143	91.43%
Carcinogenicity (trinary)	Non-required	0.4456	44.56%
Eye corrosion	-	0.9596	95.96%
Eye irritation	+	0.7861	78.61%
Skin irritation	-	0.7159	71.59%
Skin corrosion	-	0.9300	93.00%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8337	83.37%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	+	0.5160	51.60%
skin sensitisation	-	0.8591	85.91%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.6471	64.71%
Acute Oral Toxicity (c)	II	0.4566	45.66%
Estrogen receptor binding	-	0.6781	67.81%
Androgen receptor binding	-	0.5478	54.78%
Thyroid receptor binding	-	0.7752	77.52%
Glucocorticoid receptor binding	-	0.6116	61.16%
Aromatase binding	-	0.6367	63.67%
PPAR gamma	-	0.5611	56.11%
Honey bee toxicity	-	0.9108	91.08%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9162	91.62%

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	98.04%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.50%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.40%	86.33%
CHEMBL1255126	O15151	Protein Mdm4	92.87%	90.20%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.59%	99.23%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.43%	95.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.62%	94.00%
CHEMBL2581	P07339	Cathepsin D	88.38%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.29%	85.14%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.18%	91.07%
CHEMBL2535	P11166	Glucose transporter	86.42%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.17%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.38%	99.15%
CHEMBL340	P08684	Cytochrome P450 3A4	83.45%	91.19%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.11%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590490
• LOTUS: LTS0238765
• wikiData: Q105225069