CID 69178637

Details

• Internal ID: 3ce94e6d-1eac-43e2-9295-daa65dd27d32
• Taxonomy: Benzenoids > Phenol ethers
• IUPAC Name: 1,2-dihydroxy-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)-2H-pyrrol-5-one
• InChI: InChI=1S/C19H25NO4/c1-12(2)9-10-24-15-7-5-14(6-8-15)17-16(11-13(3)4)18(21)20(23)19(17)22/h5-9,13,19,22-23H,10-11H2,1-4H3
• InChI Key: RXXXEUDUCIPSLZ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₅NO₄
• Molecular Weight: 331.40 g/mol
• Exact Mass: 331.17835828 g/mol
• Topological Polar Surface Area (TPSA): 70.00 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.38
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9530	95.30%
Caco-2	+	0.7451	74.51%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6554	65.54%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.9399	93.99%
OATP1B3 inhibitior	+	0.9351	93.51%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8200	82.00%
P-glycoprotein inhibitior	-	0.7032	70.32%
P-glycoprotein substrate	-	0.8910	89.10%
CYP3A4 substrate	+	0.5391	53.91%
CYP2C9 substrate	+	0.6309	63.09%
CYP2D6 substrate	-	0.8473	84.73%
CYP3A4 inhibition	-	0.7910	79.10%
CYP2C9 inhibition	-	0.7015	70.15%
CYP2C19 inhibition	-	0.6596	65.96%
CYP2D6 inhibition	-	0.8543	85.43%
CYP1A2 inhibition	-	0.6428	64.28%
CYP2C8 inhibition	-	0.6800	68.00%
CYP inhibitory promiscuity	-	0.5813	58.13%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7400	74.00%
Carcinogenicity (trinary)	Non-required	0.5364	53.64%
Eye corrosion	-	0.9808	98.08%
Eye irritation	-	0.8990	89.90%
Skin irritation	-	0.7667	76.67%
Skin corrosion	-	0.9229	92.29%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5723	57.23%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	+	0.5198	51.98%
skin sensitisation	-	0.8204	82.04%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.7803	78.03%
Nephrotoxicity	-	0.5820	58.20%
Acute Oral Toxicity (c)	III	0.5885	58.85%
Estrogen receptor binding	+	0.8081	80.81%
Androgen receptor binding	+	0.6806	68.06%
Thyroid receptor binding	+	0.6992	69.92%
Glucocorticoid receptor binding	+	0.6223	62.23%
Aromatase binding	+	0.7427	74.27%
PPAR gamma	+	0.8164	81.64%
Honey bee toxicity	-	0.7954	79.54%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9812	98.12%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.18%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.12%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	93.91%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.64%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.77%	99.17%
CHEMBL1929	P47989	Xanthine dehydrogenase	85.33%	96.12%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.89%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.34%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.14%	97.09%
CHEMBL1907	P15144	Aminopeptidase N	82.58%	93.31%
CHEMBL4208	P20618	Proteasome component C5	82.29%	90.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.12%	91.11%
CHEMBL321	P14780	Matrix metalloproteinase 9	80.36%	92.12%
CHEMBL3401	O75469	Pregnane X receptor	80.18%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 69178637
• LOTUS: LTS0142651
• wikiData: Q104197053