Nitropyrrolin A

Details

• Internal ID: f552a576-978b-444e-83f4-a204755cf0a8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (2R,3S,6E)-3,7,11-trimethyl-1-(5-nitro-1H-pyrrol-3-yl)dodeca-6,10-diene-2,3-diol
• InChI: InChI=1S/C19H30N2O4/c1-14(2)7-5-8-15(3)9-6-10-19(4,23)17(22)11-16-12-18(20-13-16)21(24)25/h7,9,12-13,17,20,22-23H,5-6,8,10-11H2,1-4H3/b15-9+/t17-,19+/m1/s1
• InChI Key: YEIYWRLDRSUWBA-PCHGQMOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₀N₂O₄
• Molecular Weight: 350.50 g/mol
• Exact Mass: 350.22055744 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.05
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 10

Synonyms

• CHEBI:70276
• CHEMBL1651434
• Q27138616

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9443	94.43%
Caco-2	-	0.7017	70.17%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Plasma membrane	0.3593	35.93%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8660	86.60%
OATP1B3 inhibitior	+	0.9359	93.59%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.8269	82.69%
P-glycoprotein inhibitior	-	0.7575	75.75%
P-glycoprotein substrate	-	0.7432	74.32%
CYP3A4 substrate	+	0.5594	55.94%
CYP2C9 substrate	-	0.7859	78.59%
CYP2D6 substrate	-	0.8192	81.92%
CYP3A4 inhibition	-	0.6684	66.84%
CYP2C9 inhibition	-	0.6961	69.61%
CYP2C19 inhibition	-	0.6182	61.82%
CYP2D6 inhibition	-	0.8376	83.76%
CYP1A2 inhibition	-	0.6972	69.72%
CYP2C8 inhibition	-	0.7562	75.62%
CYP inhibitory promiscuity	+	0.5688	56.88%
UGT catelyzed	-	0.5638	56.38%
Carcinogenicity (binary)	-	0.7500	75.00%
Carcinogenicity (trinary)	Non-required	0.4779	47.79%
Eye corrosion	-	0.9761	97.61%
Eye irritation	-	0.8628	86.28%
Skin irritation	-	0.7447	74.47%
Skin corrosion	-	0.9082	90.82%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4529	45.29%
Micronuclear	+	0.8900	89.00%
Hepatotoxicity	-	0.5261	52.61%
skin sensitisation	-	0.8040	80.40%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.7399	73.99%
Acute Oral Toxicity (c)	III	0.5872	58.72%
Estrogen receptor binding	+	0.7060	70.60%
Androgen receptor binding	-	0.6105	61.05%
Thyroid receptor binding	+	0.7793	77.93%
Glucocorticoid receptor binding	+	0.5653	56.53%
Aromatase binding	+	0.6159	61.59%
PPAR gamma	+	0.7739	77.39%
Honey bee toxicity	-	0.8198	81.98%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9127	91.27%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.46%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	96.79%	92.08%
CHEMBL3401	O75469	Pregnane X receptor	95.55%	94.73%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	94.80%	92.68%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.99%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.87%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.84%	96.09%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	91.26%	92.88%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.42%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.32%	86.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.66%	89.34%
CHEMBL4581	P52732	Kinesin-like protein 1	87.08%	93.18%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.01%	91.24%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.27%	96.90%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.33%	96.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.19%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 50908451
• LOTUS: LTS0230541
• wikiData: Q27138616