Norpinguisanolide

Details

• Internal ID: eef91437-736e-4247-b364-95b40f1bf547
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: (1R,9R,11S,14S)-9,14-dimethyl-4,12-dioxatetracyclo[9.2.1.01,9.03,7]tetradeca-3(7),5-diene-8,13-dione
• InChI: InChI=1S/C14H14O4/c1-7-9-5-13(2)11(15)8-3-4-17-10(8)6-14(7,13)12(16)18-9/h3-4,7,9H,5-6H2,1-2H3/t7-,9+,13+,14+/m1/s1
• InChI Key: VELKOVXJPRJRNU-RIGSMITISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₄O₄
• Molecular Weight: 246.26 g/mol
• Exact Mass: 246.08920892 g/mol
• Topological Polar Surface Area (TPSA): 56.50 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.98
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• (1R,9R,11S,14S)-9,14-dimethyl-4,12-dioxatetracyclo(9.2.1.01,9.03,7)tetradeca-3(7),5-diene-8,13-dione
• (1R,9R,11S,14S)-9,14-dimethyl-4,12-dioxatetracyclo[9.2.1.01,9.03,7]tetradeca-3(7),5-diene-8,13-dione
• RefChem:166672
• 119285-62-0
• CHEMBL450167

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9884	98.84%
Caco-2	+	0.5310	53.10%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7152	71.52%
OATP2B1 inhibitior	-	0.8558	85.58%
OATP1B1 inhibitior	+	0.9336	93.36%
OATP1B3 inhibitior	+	0.9583	95.83%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9391	93.91%
P-glycoprotein inhibitior	-	0.8774	87.74%
P-glycoprotein substrate	-	0.7929	79.29%
CYP3A4 substrate	+	0.5271	52.71%
CYP2C9 substrate	+	0.6007	60.07%
CYP2D6 substrate	-	0.8533	85.33%
CYP3A4 inhibition	-	0.7200	72.00%
CYP2C9 inhibition	-	0.8354	83.54%
CYP2C19 inhibition	-	0.8504	85.04%
CYP2D6 inhibition	-	0.9529	95.29%
CYP1A2 inhibition	-	0.7658	76.58%
CYP2C8 inhibition	-	0.8609	86.09%
CYP inhibitory promiscuity	-	0.9314	93.14%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6186	61.86%
Eye corrosion	-	0.9873	98.73%
Eye irritation	-	0.8452	84.52%
Skin irritation	-	0.6561	65.61%
Skin corrosion	-	0.8186	81.86%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6468	64.68%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	+	0.7750	77.50%
skin sensitisation	-	0.8267	82.67%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.7611	76.11%
Acute Oral Toxicity (c)	III	0.5039	50.39%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	+	0.5959	59.59%
Thyroid receptor binding	-	0.7509	75.09%
Glucocorticoid receptor binding	-	0.6959	69.59%
Aromatase binding	-	0.5841	58.41%
PPAR gamma	-	0.5088	50.88%
Honey bee toxicity	-	0.8923	89.23%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9937	99.37%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.24%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.73%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.63%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	87.99%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.82%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.17%	99.23%
CHEMBL1937	Q92769	Histone deacetylase 2	83.08%	94.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.34%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.18%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.51%	96.77%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.28%	97.14%

Plants that contains it

• Porella cordaeana

Cross-Links

• PubChem: 44584473
• LOTUS: LTS0159218
• wikiData: Q104402561