Lepistatin C

Details

• Internal ID: f84d1e61-3ac9-45a0-ae65-40784f637133
• Taxonomy: Benzenoids > Indanes > Indanones
• IUPAC Name: 6-chloro-4-(1,3-dihydroxypropan-2-yl)-5-hydroxy-2,2,7-trimethyl-3H-inden-1-one
• InChI: InChI=1S/C15H19ClO4/c1-7-10-9(4-15(2,3)14(10)20)11(8(5-17)6-18)13(19)12(7)16/h8,17-19H,4-6H2,1-3H3
• InChI Key: PJLRGLUSULFRRS-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₉ClO₄
• Molecular Weight: 298.76 g/mol
• Exact Mass: 298.0971868 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.19
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9829	98.29%
Caco-2	+	0.6539	65.39%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7316	73.16%
OATP2B1 inhibitior	-	0.8529	85.29%
OATP1B1 inhibitior	+	0.7405	74.05%
OATP1B3 inhibitior	+	0.9135	91.35%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.6081	60.81%
P-glycoprotein inhibitior	-	0.9166	91.66%
P-glycoprotein substrate	-	0.8952	89.52%
CYP3A4 substrate	+	0.5800	58.00%
CYP2C9 substrate	-	0.7929	79.29%
CYP2D6 substrate	-	0.8033	80.33%
CYP3A4 inhibition	-	0.7796	77.96%
CYP2C9 inhibition	-	0.6669	66.69%
CYP2C19 inhibition	-	0.6967	69.67%
CYP2D6 inhibition	-	0.9084	90.84%
CYP1A2 inhibition	+	0.5561	55.61%
CYP2C8 inhibition	-	0.7712	77.12%
CYP inhibitory promiscuity	-	0.5542	55.42%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7505	75.05%
Carcinogenicity (trinary)	Non-required	0.5883	58.83%
Eye corrosion	-	0.9838	98.38%
Eye irritation	+	0.7298	72.98%
Skin irritation	-	0.7306	73.06%
Skin corrosion	-	0.9219	92.19%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4342	43.42%
Micronuclear	-	0.8341	83.41%
Hepatotoxicity	-	0.5669	56.69%
skin sensitisation	-	0.7353	73.53%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.5380	53.80%
Acute Oral Toxicity (c)	III	0.6060	60.60%
Estrogen receptor binding	+	0.6060	60.60%
Androgen receptor binding	-	0.5604	56.04%
Thyroid receptor binding	+	0.5954	59.54%
Glucocorticoid receptor binding	+	0.7226	72.26%
Aromatase binding	-	0.6004	60.04%
PPAR gamma	+	0.5497	54.97%
Honey bee toxicity	-	0.9219	92.19%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9911	99.11%

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	97.86%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.54%	94.45%
CHEMBL2581	P07339	Cathepsin D	94.98%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.84%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.14%	95.56%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	87.75%	96.21%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.52%	89.34%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	85.34%	95.34%
CHEMBL4208	P20618	Proteasome component C5	82.90%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.82%	96.09%
CHEMBL4805	Q99572	P2X purinoceptor 7	82.46%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590878
• LOTUS: LTS0089486
• wikiData: Q104194915