Leptosphin B

Details

• Internal ID: 8fd5c03f-434c-42e9-9484-ea078015d822
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 2-[(3S,4R)-4-(2-ethenyl-4,4-dimethylcyclopenten-1-yl)-2-oxooxolan-3-yl]acetic acid
• InChI: InChI=1S/C15H20O4/c1-4-9-6-15(2,3)7-11(9)12-8-19-14(18)10(12)5-13(16)17/h4,10,12H,1,5-8H2,2-3H3,(H,16,17)/t10-,12+/m0/s1
• InChI Key: VCZFVDKNJCQIKO-CMPLNLGQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₄
• Molecular Weight: 264.32 g/mol
• Exact Mass: 264.13615911 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 2.55
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9769	97.69%
Caco-2	+	0.6046	60.46%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8146	81.46%
OATP2B1 inhibitior	-	0.8557	85.57%
OATP1B1 inhibitior	+	0.8563	85.63%
OATP1B3 inhibitior	+	0.9252	92.52%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8699	86.99%
P-glycoprotein inhibitior	-	0.9261	92.61%
P-glycoprotein substrate	-	0.8051	80.51%
CYP3A4 substrate	+	0.5380	53.80%
CYP2C9 substrate	+	0.7907	79.07%
CYP2D6 substrate	-	0.9013	90.13%
CYP3A4 inhibition	-	0.9475	94.75%
CYP2C9 inhibition	-	0.8330	83.30%
CYP2C19 inhibition	-	0.8390	83.90%
CYP2D6 inhibition	-	0.9349	93.49%
CYP1A2 inhibition	-	0.8759	87.59%
CYP2C8 inhibition	-	0.8739	87.39%
CYP inhibitory promiscuity	-	0.9501	95.01%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7944	79.44%
Carcinogenicity (trinary)	Non-required	0.6276	62.76%
Eye corrosion	-	0.9455	94.55%
Eye irritation	+	0.5356	53.56%
Skin irritation	-	0.6474	64.74%
Skin corrosion	-	0.8994	89.94%
Ames mutagenesis	-	0.5744	57.44%
Human Ether-a-go-go-Related Gene inhibition	-	0.7512	75.12%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	-	0.5695	56.95%
skin sensitisation	-	0.6041	60.41%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.5517	55.17%
Acute Oral Toxicity (c)	III	0.6615	66.15%
Estrogen receptor binding	-	0.7081	70.81%
Androgen receptor binding	+	0.5424	54.24%
Thyroid receptor binding	-	0.6434	64.34%
Glucocorticoid receptor binding	+	0.5496	54.96%
Aromatase binding	-	0.8613	86.13%
PPAR gamma	-	0.6283	62.83%
Honey bee toxicity	-	0.9054	90.54%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.9928	99.28%

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	95.39%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.13%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.80%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.66%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.10%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.81%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.40%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.01%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.84%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.57%	97.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.43%	93.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.20%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.54%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683427
• LOTUS: LTS0024898
• wikiData: Q105284036