Pestalrone A

Details

• Internal ID: 617945cc-2c06-4b2e-b636-5fadc8393daf
• Taxonomy: Organoheterocyclic compounds > Dioxepanes > 1,4-dioxepanes
• IUPAC Name: (1R,4S,6R)-4-(2-hydroxypentyl)-4-methoxy-3,7-dioxabicyclo[4.1.0]heptan-2-one
• InChI: InChI=1S/C11H18O5/c1-3-4-7(12)5-11(14-2)6-8-9(15-8)10(13)16-11/h7-9,12H,3-6H2,1-2H3/t7?,8-,9-,11+/m1/s1
• InChI Key: XIGZBMIJNRJFAA-KAQMQXIFSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₈O₅
• Molecular Weight: 230.26 g/mol
• Exact Mass: 230.11542367 g/mol
• Topological Polar Surface Area (TPSA): 68.30 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 0.59
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8474	84.74%
Caco-2	+	0.6746	67.46%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6557	65.57%
OATP2B1 inhibitior	-	0.8470	84.70%
OATP1B1 inhibitior	+	0.9274	92.74%
OATP1B3 inhibitior	+	0.8670	86.70%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8725	87.25%
P-glycoprotein inhibitior	-	0.9347	93.47%
P-glycoprotein substrate	-	0.7291	72.91%
CYP3A4 substrate	+	0.5308	53.08%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8367	83.67%
CYP3A4 inhibition	-	0.8123	81.23%
CYP2C9 inhibition	-	0.8518	85.18%
CYP2C19 inhibition	-	0.7871	78.71%
CYP2D6 inhibition	-	0.9268	92.68%
CYP1A2 inhibition	-	0.8457	84.57%
CYP2C8 inhibition	-	0.9282	92.82%
CYP inhibitory promiscuity	-	0.9812	98.12%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9615	96.15%
Carcinogenicity (trinary)	Non-required	0.7234	72.34%
Eye corrosion	-	0.9757	97.57%
Eye irritation	-	0.9339	93.39%
Skin irritation	-	0.6644	66.44%
Skin corrosion	-	0.9191	91.91%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6073	60.73%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	+	0.5294	52.94%
skin sensitisation	-	0.8207	82.07%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.8594	85.94%
Acute Oral Toxicity (c)	III	0.5416	54.16%
Estrogen receptor binding	-	0.5400	54.00%
Androgen receptor binding	-	0.5812	58.12%
Thyroid receptor binding	-	0.5727	57.27%
Glucocorticoid receptor binding	+	0.5515	55.15%
Aromatase binding	-	0.5859	58.59%
PPAR gamma	-	0.7464	74.64%
Honey bee toxicity	-	0.8405	84.05%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.6888	68.88%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.52%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.31%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.06%	85.14%
CHEMBL2581	P07339	Cathepsin D	93.84%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.19%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.40%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.37%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.75%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.82%	97.14%
CHEMBL3401	O75469	Pregnane X receptor	85.25%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.91%	95.56%
CHEMBL230	P35354	Cyclooxygenase-2	83.21%	89.63%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.36%	92.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588231
• LOTUS: LTS0019637
• wikiData: Q105328469