Lepistatin A

Details

• Internal ID: 85f27a89-82a7-48da-bc85-ce42ed2e6f2d
• Taxonomy: Benzenoids > Indanes > Indanones
• IUPAC Name: 6-chloro-5-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-2,2,7-trimethyl-3H-inden-1-one
• InChI: InChI=1S/C15H17ClO3/c1-7(6-17)10-9-5-15(3,4)14(19)11(9)8(2)12(16)13(10)18/h17-18H,1,5-6H2,2-4H3
• InChI Key: XYKMIRBEBYTVQN-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₇ClO₃
• Molecular Weight: 280.74 g/mol
• Exact Mass: 280.0866221 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.12
• H-Bond Acceptor: 3
• 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	+	0.9962	99.62%
Caco-2	+	0.6977	69.77%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7775	77.75%
OATP2B1 inhibitior	-	0.8554	85.54%
OATP1B1 inhibitior	+	0.7544	75.44%
OATP1B3 inhibitior	+	0.8934	89.34%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7994	79.94%
P-glycoprotein inhibitior	-	0.9085	90.85%
P-glycoprotein substrate	-	0.8518	85.18%
CYP3A4 substrate	+	0.6179	61.79%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8124	81.24%
CYP3A4 inhibition	-	0.5083	50.83%
CYP2C9 inhibition	+	0.5000	50.00%
CYP2C19 inhibition	-	0.5000	50.00%
CYP2D6 inhibition	-	0.8581	85.81%
CYP1A2 inhibition	+	0.5923	59.23%
CYP2C8 inhibition	-	0.6887	68.87%
CYP inhibitory promiscuity	+	0.7453	74.53%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7539	75.39%
Carcinogenicity (trinary)	Non-required	0.5941	59.41%
Eye corrosion	-	0.9840	98.40%
Eye irritation	+	0.8942	89.42%
Skin irritation	-	0.6623	66.23%
Skin corrosion	-	0.8880	88.80%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6887	68.87%
Micronuclear	-	0.7841	78.41%
Hepatotoxicity	+	0.5652	56.52%
skin sensitisation	-	0.6104	61.04%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.5477	54.77%
Acute Oral Toxicity (c)	III	0.6381	63.81%
Estrogen receptor binding	+	0.6469	64.69%
Androgen receptor binding	-	0.6712	67.12%
Thyroid receptor binding	-	0.5205	52.05%
Glucocorticoid receptor binding	+	0.7297	72.97%
Aromatase binding	-	0.5234	52.34%
PPAR gamma	+	0.5176	51.76%
Honey bee toxicity	-	0.9185	91.85%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	98.88%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.03%	94.45%
CHEMBL2581	P07339	Cathepsin D	91.98%	98.95%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	89.38%	95.34%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.52%	96.77%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.99%	96.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.49%	95.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.46%	89.34%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	85.18%	90.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590876
• LOTUS: LTS0125026
• wikiData: Q104201457