3-[4-(1-Hydroxydodeca-2,4,6,8,10-pentaenylidene)-3,5-dioxopyrrolidin-2-yl]propanoic acid

Details

• Internal ID: 0bd390c0-a345-4268-9401-61bcbbe26995
• Taxonomy: Organoheterocyclic compounds > Pyrrolidines > Pyrrolidones > Pyrrolidine-3-ones
• IUPAC Name: 3-[4-(1-hydroxydodeca-2,4,6,8,10-pentaenylidene)-3,5-dioxopyrrolidin-2-yl]propanoic acid
• InChI: InChI=1S/C19H21NO5/c1-2-3-4-5-6-7-8-9-10-11-15(21)17-18(24)14(20-19(17)25)12-13-16(22)23/h2-11,14,21H,12-13H2,1H3,(H,20,25)(H,22,23)
• InChI Key: HVZNYPUTCXUQSO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₁NO₅
• Molecular Weight: 343.40 g/mol
• Exact Mass: 343.14197277 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.53
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9241	92.41%
Caco-2	-	0.8401	84.01%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7835	78.35%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8186	81.86%
OATP1B3 inhibitior	+	0.9363	93.63%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8822	88.22%
BSEP inhibitior	+	0.5946	59.46%
P-glycoprotein inhibitior	-	0.8743	87.43%
P-glycoprotein substrate	-	0.8000	80.00%
CYP3A4 substrate	-	0.5504	55.04%
CYP2C9 substrate	-	0.7816	78.16%
CYP2D6 substrate	-	0.8976	89.76%
CYP3A4 inhibition	-	0.9878	98.78%
CYP2C9 inhibition	-	0.9295	92.95%
CYP2C19 inhibition	-	0.9254	92.54%
CYP2D6 inhibition	-	0.9479	94.79%
CYP1A2 inhibition	-	0.9327	93.27%
CYP2C8 inhibition	-	0.8648	86.48%
CYP inhibitory promiscuity	-	0.9447	94.47%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9325	93.25%
Carcinogenicity (trinary)	Non-required	0.6000	60.00%
Eye corrosion	-	0.9837	98.37%
Eye irritation	-	0.9584	95.84%
Skin irritation	-	0.7938	79.38%
Skin corrosion	-	0.9377	93.77%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5397	53.97%
Micronuclear	+	0.6100	61.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.8950	89.50%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.7618	76.18%
Acute Oral Toxicity (c)	III	0.5842	58.42%
Estrogen receptor binding	+	0.6635	66.35%
Androgen receptor binding	+	0.6505	65.05%
Thyroid receptor binding	-	0.5566	55.66%
Glucocorticoid receptor binding	-	0.6933	69.33%
Aromatase binding	-	0.5641	56.41%
PPAR gamma	+	0.6880	68.80%
Honey bee toxicity	-	0.9592	95.92%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	-	0.8897	88.97%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	98.38%	83.82%
CHEMBL2581	P07339	Cathepsin D	95.04%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.77%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.66%	85.14%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	91.71%	89.34%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.68%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.08%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	86.32%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.23%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.87%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.50%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162816715
• LOTUS: LTS0203757
• wikiData: Q104168451