Nodulisporipyrone A

Details

• Internal ID: cbd30ccd-ad5f-418b-9c0d-1d508fa54528
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 6-[(1R)-1-hydroxyheptyl]-4-methoxypyran-2-one
• SMILES (Canonical): CCCCCCC(C1=CC(=CC(=O)O1)OC)O
• SMILES (Isomeric): CCCCCC[C@H](C1=CC(=CC(=O)O1)OC)O
• InChI: InChI=1S/C13H20O4/c1-3-4-5-6-7-11(14)12-8-10(16-2)9-13(15)17-12/h8-9,11,14H,3-7H2,1-2H3/t11-/m1/s1
• InChI Key: PWEKKOYBULKAHZ-LLVKDONJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₀O₄
• Molecular Weight: 240.29 g/mol
• Exact Mass: 240.13615911 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.65
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9613	96.13%
Caco-2	+	0.7672	76.72%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7432	74.32%
OATP2B1 inhibitior	-	0.8498	84.98%
OATP1B1 inhibitior	+	0.9200	92.00%
OATP1B3 inhibitior	+	0.8436	84.36%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.6570	65.70%
P-glycoprotein inhibitior	-	0.9154	91.54%
P-glycoprotein substrate	-	0.8429	84.29%
CYP3A4 substrate	-	0.5647	56.47%
CYP2C9 substrate	-	0.5903	59.03%
CYP2D6 substrate	-	0.8349	83.49%
CYP3A4 inhibition	-	0.6562	65.62%
CYP2C9 inhibition	-	0.8778	87.78%
CYP2C19 inhibition	-	0.5234	52.34%
CYP2D6 inhibition	-	0.8906	89.06%
CYP1A2 inhibition	-	0.7554	75.54%
CYP2C8 inhibition	-	0.8500	85.00%
CYP inhibitory promiscuity	-	0.8894	88.94%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8815	88.15%
Carcinogenicity (trinary)	Non-required	0.7183	71.83%
Eye corrosion	-	0.9780	97.80%
Eye irritation	-	0.7219	72.19%
Skin irritation	-	0.6704	67.04%
Skin corrosion	-	0.9220	92.20%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4282	42.82%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.6801	68.01%
skin sensitisation	-	0.8436	84.36%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.6929	69.29%
Acute Oral Toxicity (c)	III	0.6351	63.51%
Estrogen receptor binding	+	0.7973	79.73%
Androgen receptor binding	+	0.6106	61.06%
Thyroid receptor binding	-	0.5903	59.03%
Glucocorticoid receptor binding	+	0.8341	83.41%
Aromatase binding	-	0.7758	77.58%
PPAR gamma	+	0.7274	72.74%
Honey bee toxicity	-	0.9798	97.98%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.6318	63.18%
Fish aquatic toxicity	+	0.8952	89.52%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.31%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.76%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.19%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	94.56%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.85%	96.09%
CHEMBL1907	P15144	Aminopeptidase N	92.66%	93.31%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.98%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	89.01%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.29%	95.56%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.99%	97.29%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.33%	96.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.35%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585478
• LOTUS: LTS0154237
• wikiData: Q77423335