Methiosetin

Details

• Internal ID: 9d903d4e-dbc1-40c2-85df-e235160f50a4
• Taxonomy: Organoheterocyclic compounds > Pyrrolidines > N-alkylpyrrolidines
• IUPAC Name: 3-[[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-hydroxymethylidene]-5-(1-hydroxyethyl)-1-methylpyrrolidine-2,4-dione
• InChI: InChI=1S/C19H27NO4/c1-10-8-9-12-6-4-5-7-13(12)14(10)17(22)15-18(23)16(11(2)21)20(3)19(15)24/h8-14,16,21-22H,4-7H2,1-3H3/t10-,11?,12+,13-,14-,16?/m1/s1
• InChI Key: ACUUAFHILDALFB-ABNNWSSOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₇NO₄
• Molecular Weight: 333.40 g/mol
• Exact Mass: 333.19400834 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 2.22
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9030	90.30%
Caco-2	+	0.6621	66.21%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5976	59.76%
OATP2B1 inhibitior	-	0.8576	85.76%
OATP1B1 inhibitior	+	0.9183	91.83%
OATP1B3 inhibitior	+	0.9388	93.88%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7322	73.22%
BSEP inhibitior	-	0.9034	90.34%
P-glycoprotein inhibitior	-	0.7859	78.59%
P-glycoprotein substrate	-	0.7224	72.24%
CYP3A4 substrate	+	0.5308	53.08%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8916	89.16%
CYP3A4 inhibition	-	0.8473	84.73%
CYP2C9 inhibition	-	0.8310	83.10%
CYP2C19 inhibition	-	0.8346	83.46%
CYP2D6 inhibition	-	0.8966	89.66%
CYP1A2 inhibition	-	0.7311	73.11%
CYP2C8 inhibition	-	0.9313	93.13%
CYP inhibitory promiscuity	-	0.8058	80.58%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4577	45.77%
Eye corrosion	-	0.9835	98.35%
Eye irritation	-	0.9869	98.69%
Skin irritation	-	0.7731	77.31%
Skin corrosion	-	0.9364	93.64%
Ames mutagenesis	-	0.6554	65.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	+	0.6100	61.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.8837	88.37%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.9083	90.83%
Acute Oral Toxicity (c)	III	0.5601	56.01%
Estrogen receptor binding	-	0.5155	51.55%
Androgen receptor binding	+	0.5882	58.82%
Thyroid receptor binding	+	0.5592	55.92%
Glucocorticoid receptor binding	-	0.4645	46.45%
Aromatase binding	-	0.6891	68.91%
PPAR gamma	+	0.6399	63.99%
Honey bee toxicity	-	0.9286	92.86%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.8585	85.85%

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	99.44%	83.82%
CHEMBL2581	P07339	Cathepsin D	98.95%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.85%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.34%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.77%	85.14%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.75%	93.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.30%	90.71%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.81%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.62%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.57%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.83%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.71%	91.11%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	80.28%	98.46%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101564005
• LOTUS: LTS0225125
• wikiData: Q77567893