Peneciraistin E

Details

• Internal ID: 96597b81-7197-4e24-b506-b030ad1acbed
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indolecarboxylic acids and derivatives > Indolecarboxylic acids
• IUPAC Name: (2R,3R)-2-hydroxy-3-(4-methoxyphenyl)-1,2-dihydroindole-3-carboxylic acid
• InChI: InChI=1S/C16H15NO4/c1-21-11-8-6-10(7-9-11)16(15(19)20)12-4-2-3-5-13(12)17-14(16)18/h2-9,14,17-18H,1H3,(H,19,20)/t14-,16-/m1/s1
• InChI Key: MWMRIXJFSUUFML-GDBMZVCRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₅NO₄
• Molecular Weight: 285.29 g/mol
• Exact Mass: 285.10010796 g/mol
• Topological Polar Surface Area (TPSA): 78.80 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 1.81
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9762	97.62%
Caco-2	+	0.8838	88.38%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6172	61.72%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9251	92.51%
OATP1B3 inhibitior	+	0.9294	92.94%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.5514	55.14%
P-glycoprotein inhibitior	-	0.7891	78.91%
P-glycoprotein substrate	-	0.8452	84.52%
CYP3A4 substrate	+	0.5538	55.38%
CYP2C9 substrate	-	0.8111	81.11%
CYP2D6 substrate	-	0.8174	81.74%
CYP3A4 inhibition	-	0.7413	74.13%
CYP2C9 inhibition	-	0.5283	52.83%
CYP2C19 inhibition	-	0.7770	77.70%
CYP2D6 inhibition	-	0.8599	85.99%
CYP1A2 inhibition	-	0.6021	60.21%
CYP2C8 inhibition	-	0.7896	78.96%
CYP inhibitory promiscuity	-	0.5940	59.40%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.4627	46.27%
Eye corrosion	-	0.9929	99.29%
Eye irritation	-	0.6117	61.17%
Skin irritation	-	0.8428	84.28%
Skin corrosion	-	0.9548	95.48%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6570	65.70%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.9151	91.51%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.5644	56.44%
Acute Oral Toxicity (c)	III	0.5516	55.16%
Estrogen receptor binding	+	0.7219	72.19%
Androgen receptor binding	+	0.6943	69.43%
Thyroid receptor binding	+	0.7022	70.22%
Glucocorticoid receptor binding	+	0.6694	66.94%
Aromatase binding	+	0.6232	62.32%
PPAR gamma	+	0.7648	76.48%
Honey bee toxicity	-	0.9466	94.66%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.8789	87.89%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.10%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.00%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	95.88%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.76%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.66%	85.14%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	90.77%	94.62%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	89.88%	94.08%
CHEMBL4208	P20618	Proteasome component C5	89.67%	90.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.91%	91.07%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.88%	95.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.74%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	82.68%	91.19%
CHEMBL2581	P07339	Cathepsin D	82.50%	98.95%
CHEMBL256	P0DMS8	Adenosine A3 receptor	81.37%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.40%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 57342092
• LOTUS: LTS0010785
• wikiData: Q105173659