Pestalotiolactone A

Details

• Internal ID: 28feeaab-d866-4a2c-aa72-44215bca8dc3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (3R,3aR,4R,5S,6aR)-5-hydroxy-3,4,5-trimethyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
• InChI: InChI=1S/C10H16O3/c1-5-8-6(2)10(3,12)4-7(8)13-9(5)11/h5-8,12H,4H2,1-3H3/t5-,6-,7-,8+,10+/m1/s1
• InChI Key: ZNLOKJLITCSYPQ-BGJNVIQHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₃
• Molecular Weight: 184.23 g/mol
• Exact Mass: 184.109944368 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 0.95
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9925	99.25%
Caco-2	-	0.5336	53.36%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Lysosomes	0.5077	50.77%
OATP2B1 inhibitior	-	0.8469	84.69%
OATP1B1 inhibitior	+	0.9414	94.14%
OATP1B3 inhibitior	+	0.9542	95.42%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9431	94.31%
P-glycoprotein inhibitior	-	0.9640	96.40%
P-glycoprotein substrate	-	0.9322	93.22%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.7953	79.53%
CYP2D6 substrate	-	0.8445	84.45%
CYP3A4 inhibition	-	0.9389	93.89%
CYP2C9 inhibition	-	0.9536	95.36%
CYP2C19 inhibition	-	0.9533	95.33%
CYP2D6 inhibition	-	0.9763	97.63%
CYP1A2 inhibition	-	0.7427	74.27%
CYP2C8 inhibition	-	0.9853	98.53%
CYP inhibitory promiscuity	-	0.9898	98.98%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5127	51.27%
Eye corrosion	-	0.9395	93.95%
Eye irritation	-	0.9150	91.50%
Skin irritation	+	0.5869	58.69%
Skin corrosion	-	0.6604	66.04%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8339	83.39%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.7317	73.17%
skin sensitisation	-	0.5945	59.45%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.7480	74.80%
Acute Oral Toxicity (c)	III	0.5526	55.26%
Estrogen receptor binding	-	0.4908	49.08%
Androgen receptor binding	-	0.7327	73.27%
Thyroid receptor binding	-	0.7016	70.16%
Glucocorticoid receptor binding	-	0.8007	80.07%
Aromatase binding	-	0.8435	84.35%
PPAR gamma	-	0.8079	80.79%
Honey bee toxicity	-	0.9148	91.48%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	-	0.4222	42.22%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.32%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.87%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.75%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.69%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.61%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.43%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.25%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132496982
• LOTUS: LTS0112917
• wikiData: Q105380116