Pestalotiopsin B

Details

• Internal ID: 739885f1-414d-443a-8fdf-bf81f31f1317
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [(1S,2S,6S,9R)-1-hydroxy-8-(hydroxymethyl)-6-methoxy-4,11,11-trimethyl-2-bicyclo[7.2.0]undec-4-enyl] acetate
• InChI: InChI=1S/C18H30O5/c1-11-6-14(22-5)8-13(10-19)15-9-17(3,4)18(15,21)16(7-11)23-12(2)20/h6,13-16,19,21H,7-10H2,1-5H3/t13?,14-,15-,16+,18-/m1/s1
• InChI Key: FBYOODMLZCFCSM-HVKRJVQQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₀O₅
• Molecular Weight: 326.40 g/mol
• Exact Mass: 326.20932405 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 2.06
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9795	97.95%
Caco-2	+	0.6558	65.58%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8331	83.31%
OATP2B1 inhibitior	-	0.8591	85.91%
OATP1B1 inhibitior	+	0.8599	85.99%
OATP1B3 inhibitior	+	0.8732	87.32%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8843	88.43%
BSEP inhibitior	-	0.8074	80.74%
P-glycoprotein inhibitior	-	0.8472	84.72%
P-glycoprotein substrate	-	0.5524	55.24%
CYP3A4 substrate	+	0.6592	65.92%
CYP2C9 substrate	-	0.7931	79.31%
CYP2D6 substrate	-	0.8769	87.69%
CYP3A4 inhibition	-	0.5244	52.44%
CYP2C9 inhibition	-	0.7441	74.41%
CYP2C19 inhibition	-	0.8417	84.17%
CYP2D6 inhibition	-	0.9288	92.88%
CYP1A2 inhibition	-	0.7649	76.49%
CYP2C8 inhibition	-	0.7605	76.05%
CYP inhibitory promiscuity	-	0.9083	90.83%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6566	65.66%
Eye corrosion	-	0.9865	98.65%
Eye irritation	-	0.9299	92.99%
Skin irritation	-	0.7344	73.44%
Skin corrosion	-	0.9694	96.94%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6184	61.84%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.6216	62.16%
skin sensitisation	-	0.7496	74.96%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.6233	62.33%
Acute Oral Toxicity (c)	III	0.5591	55.91%
Estrogen receptor binding	+	0.8521	85.21%
Androgen receptor binding	+	0.5439	54.39%
Thyroid receptor binding	+	0.5308	53.08%
Glucocorticoid receptor binding	+	0.7119	71.19%
Aromatase binding	+	0.6451	64.51%
PPAR gamma	-	0.5361	53.61%
Honey bee toxicity	-	0.7440	74.40%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5955	59.55%
Fish aquatic toxicity	+	0.9693	96.93%

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	99.37%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.45%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.08%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.46%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.16%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.89%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.64%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.44%	96.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.20%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	83.78%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.67%	100.00%
CHEMBL4208	P20618	Proteasome component C5	83.21%	90.00%
CHEMBL2581	P07339	Cathepsin D	82.76%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587502
• LOTUS: LTS0002792
• wikiData: Q77567661