Nitropyrrolin D

Details

• Internal ID: d6ea636a-269b-487b-8ef2-2062a86969ef
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (2R,3E,6E)-3,7,11-trimethyl-1-(5-nitro-1H-pyrrol-3-yl)dodeca-3,6,10-trien-2-ol
• SMILES (Canonical): CC(=CCCC(=CCC=C(C)C(CC1=CNC(=C1)[N+](=O)[O-])O)C)C
• SMILES (Isomeric): CC(=CCC/C(=C/C/C=C(\C)/[C@@H](CC1=CNC(=C1)[N+](=O)[O-])O)/C)C
• InChI: InChI=1S/C19H28N2O3/c1-14(2)7-5-8-15(3)9-6-10-16(4)18(22)11-17-12-19(20-13-17)21(23)24/h7,9-10,12-13,18,20,22H,5-6,8,11H2,1-4H3/b15-9+,16-10+/t18-/m1/s1
• InChI Key: COVDAEBDAVGGFK-CIBVNXTLSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₈N₂O₃
• Molecular Weight: 332.40 g/mol
• Exact Mass: 332.20999276 g/mol
• Topological Polar Surface Area (TPSA): 81.80 Ų
• XlogP: 5.40

Synonyms

• CHEBI:70279
• CHEMBL1651437
• Q27138619

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.90%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	94.88%	94.73%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.81%	92.08%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.80%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.72%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.44%	96.09%
CHEMBL1255126	O15151	Protein Mdm4	88.80%	90.20%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	88.69%	92.88%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.10%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	87.24%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.19%	86.33%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.42%	91.24%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	86.22%	92.68%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	83.86%	83.10%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.55%	93.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 50908454
• LOTUS: LTS0102295
• wikiData: Q27138619