Pestalothiopsone C

Details

• Internal ID: 351c5077-2c59-400f-b880-8adc2d07f8d1
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 2-(2-heptyl-7-hydroxy-4-oxochromen-5-yl)acetic acid
• InChI: InChI=1S/C18H22O5/c1-2-3-4-5-6-7-14-11-15(20)18-12(9-17(21)22)8-13(19)10-16(18)23-14/h8,10-11,19H,2-7,9H2,1H3,(H,21,22)
• InChI Key: FWRNQJDZBAYORW-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₂O₅
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.14672380 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 3.64
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

• PESTALOTIOPSONE C
• CHEMBL560566
• CHEBI:213317
• 2-(2-heptyl-7-hydroxy-4-oxochromen-5-yl)acetic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9537	95.37%
Caco-2	+	0.4950	49.50%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.4859	48.59%
OATP2B1 inhibitior	-	0.5724	57.24%
OATP1B1 inhibitior	+	0.8374	83.74%
OATP1B3 inhibitior	+	0.9416	94.16%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8758	87.58%
P-glycoprotein inhibitior	-	0.7852	78.52%
P-glycoprotein substrate	-	0.7313	73.13%
CYP3A4 substrate	-	0.5065	50.65%
CYP2C9 substrate	+	0.6147	61.47%
CYP2D6 substrate	-	0.8953	89.53%
CYP3A4 inhibition	+	0.7438	74.38%
CYP2C9 inhibition	-	0.9051	90.51%
CYP2C19 inhibition	-	0.7505	75.05%
CYP2D6 inhibition	-	0.9048	90.48%
CYP1A2 inhibition	-	0.6143	61.43%
CYP2C8 inhibition	+	0.5327	53.27%
CYP inhibitory promiscuity	-	0.9024	90.24%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6724	67.24%
Eye corrosion	-	0.9904	99.04%
Eye irritation	+	0.7856	78.56%
Skin irritation	-	0.6802	68.02%
Skin corrosion	-	0.8952	89.52%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7083	70.83%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.9304	93.04%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.6828	68.28%
Acute Oral Toxicity (c)	III	0.6321	63.21%
Estrogen receptor binding	+	0.7866	78.66%
Androgen receptor binding	+	0.7842	78.42%
Thyroid receptor binding	-	0.5598	55.98%
Glucocorticoid receptor binding	+	0.7972	79.72%
Aromatase binding	+	0.5414	54.14%
PPAR gamma	+	0.9142	91.42%
Honey bee toxicity	-	0.9641	96.41%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6588	65.88%
Fish aquatic toxicity	+	0.9912	99.12%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.83%	91.11%
CHEMBL230	P35354	Cyclooxygenase-2	98.46%	89.63%
CHEMBL2581	P07339	Cathepsin D	98.14%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.56%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.90%	92.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.69%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	92.03%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.94%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.45%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.72%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.29%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.03%	99.23%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.79%	96.95%
CHEMBL3194	P02766	Transthyretin	80.45%	90.71%

Plants that contains it

• Rhizophora mucronata

Cross-Links

• PubChem: 42638460
• LOTUS: LTS0211491
• wikiData: Q104166856