Pestalrone B

Details

• Internal ID: 79790b13-9137-4812-8e45-cdeba7d1d886
• Taxonomy: Organoheterocyclic compounds > Dioxepanes > 1,4-dioxepanes
• IUPAC Name: (1R,4S,6R)-4-methoxy-4-pentyl-3,7-dioxabicyclo[4.1.0]heptan-2-one
• SMILES (Canonical): CCCCCC1(CC2C(O2)C(=O)O1)OC
• SMILES (Isomeric): CCCCC[C@]1(C[C@@H]2[C@@H](O2)C(=O)O1)OC
• InChI: InChI=1S/C11H18O4/c1-3-4-5-6-11(13-2)7-8-9(14-8)10(12)15-11/h8-9H,3-7H2,1-2H3/t8-,9-,11+/m1/s1
• InChI Key: NINCXQRSQVSCLG-KKZNHRDASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₈O₄
• Molecular Weight: 214.26 g/mol
• Exact Mass: 214.12050905 g/mol
• Topological Polar Surface Area (TPSA): 48.10 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 1.62
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9032	90.32%
Caco-2	+	0.7740	77.40%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6047	60.47%
OATP2B1 inhibitior	-	0.8454	84.54%
OATP1B1 inhibitior	+	0.9014	90.14%
OATP1B3 inhibitior	+	0.9553	95.53%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8900	89.00%
P-glycoprotein inhibitior	-	0.9427	94.27%
P-glycoprotein substrate	-	0.7324	73.24%
CYP3A4 substrate	+	0.5272	52.72%
CYP2C9 substrate	-	0.6043	60.43%
CYP2D6 substrate	-	0.8502	85.02%
CYP3A4 inhibition	-	0.9291	92.91%
CYP2C9 inhibition	-	0.9046	90.46%
CYP2C19 inhibition	-	0.8054	80.54%
CYP2D6 inhibition	-	0.9206	92.06%
CYP1A2 inhibition	-	0.7952	79.52%
CYP2C8 inhibition	-	0.8338	83.38%
CYP inhibitory promiscuity	-	0.9602	96.02%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.7234	72.34%
Eye corrosion	-	0.9523	95.23%
Eye irritation	-	0.8603	86.03%
Skin irritation	-	0.6927	69.27%
Skin corrosion	-	0.9386	93.86%
Ames mutagenesis	-	0.6737	67.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.6313	63.13%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.7978	79.78%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.8813	88.13%
Acute Oral Toxicity (c)	III	0.6459	64.59%
Estrogen receptor binding	-	0.7051	70.51%
Androgen receptor binding	+	0.5210	52.10%
Thyroid receptor binding	-	0.6309	63.09%
Glucocorticoid receptor binding	-	0.6480	64.80%
Aromatase binding	-	0.7551	75.51%
PPAR gamma	-	0.6909	69.09%
Honey bee toxicity	-	0.9245	92.45%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.6882	68.82%
Fish aquatic toxicity	+	0.7820	78.20%

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	96.08%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.23%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.79%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.43%	91.11%
CHEMBL299	P17252	Protein kinase C alpha	91.27%	98.03%
CHEMBL240	Q12809	HERG	89.51%	89.76%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.62%	97.09%
CHEMBL230	P35354	Cyclooxygenase-2	88.39%	89.63%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.72%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.96%	97.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.94%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	84.84%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.22%	86.33%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	82.97%	91.81%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.01%	99.17%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	80.87%	82.38%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.32%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583738
• LOTUS: LTS0096587
• wikiData: Q75066915