Pestalotiotone A

Details

• Internal ID: f1a4b013-6632-461b-83b9-f0dd0934c24c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: 6-[(E,2R,3S,6S,7R,8S,10S)-3,7-dihydroxy-4,6,8,10-tetramethyldodec-4-en-2-yl]-4-hydroxy-3-methylpyran-2-one
• InChI: InChI=1S/C22H36O5/c1-8-12(2)9-13(3)20(24)14(4)10-15(5)21(25)17(7)19-11-18(23)16(6)22(26)27-19/h10-14,17,20-21,23-25H,8-9H2,1-7H3/b15-10+/t12-,13-,14-,17-,20+,21+/m0/s1
• InChI Key: HKDIFJFYZMZJPA-MNCKKETGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₆O₅
• Molecular Weight: 380.50 g/mol
• Exact Mass: 380.25627424 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 4.13
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9856	98.56%
Caco-2	-	0.5703	57.03%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7173	71.73%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8271	82.71%
OATP1B3 inhibitior	+	0.9375	93.75%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.5825	58.25%
P-glycoprotein inhibitior	-	0.6563	65.63%
P-glycoprotein substrate	-	0.6816	68.16%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	+	0.6755	67.55%
CYP2D6 substrate	-	0.8585	85.85%
CYP3A4 inhibition	-	0.7927	79.27%
CYP2C9 inhibition	+	0.5670	56.70%
CYP2C19 inhibition	+	0.7046	70.46%
CYP2D6 inhibition	-	0.8801	88.01%
CYP1A2 inhibition	-	0.5188	51.88%
CYP2C8 inhibition	-	0.7300	73.00%
CYP inhibitory promiscuity	+	0.5633	56.33%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8446	84.46%
Carcinogenicity (trinary)	Non-required	0.6398	63.98%
Eye corrosion	-	0.9803	98.03%
Eye irritation	-	0.9362	93.62%
Skin irritation	-	0.6467	64.67%
Skin corrosion	-	0.9256	92.56%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6666	66.66%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	+	0.5550	55.50%
skin sensitisation	+	0.5144	51.44%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.8754	87.54%
Acute Oral Toxicity (c)	III	0.5476	54.76%
Estrogen receptor binding	+	0.7132	71.32%
Androgen receptor binding	+	0.5820	58.20%
Thyroid receptor binding	+	0.6896	68.96%
Glucocorticoid receptor binding	+	0.6273	62.73%
Aromatase binding	+	0.6087	60.87%
PPAR gamma	+	0.5446	54.46%
Honey bee toxicity	-	0.9221	92.21%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.8300	83.00%
Fish aquatic toxicity	+	0.9933	99.33%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.06%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.65%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	95.46%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.16%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.84%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.93%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.78%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.84%	99.17%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	83.83%	90.93%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.24%	90.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.80%	93.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.04%	99.23%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.39%	93.65%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591227
• LOTUS: LTS0113110
• wikiData: Q105029595