Phomasetin

Details

• Internal ID: 77081f2e-f6a8-43f4-8933-3c2a1ab8b584
• Taxonomy: Organoheterocyclic compounds > Pyrrolidines > N-alkylpyrrolidines
• IUPAC Name: (3E,5R)-3-[[(1R,2S,4aR,6S,8aS)-1,3,6-trimethyl-2-[(1E,3E)-penta-1,3-dienyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-hydroxymethylidene]-5-(hydroxymethyl)-1-methylpyrrolidine-2,4-dione
• InChI: InChI=1S/C25H35NO4/c1-6-7-8-9-18-16(3)13-17-12-15(2)10-11-19(17)25(18,4)23(29)21-22(28)20(14-27)26(5)24(21)30/h6-9,13,15,17-20,27,29H,10-12,14H2,1-5H3/b7-6+,9-8+,23-21+/t15-,17+,18-,19-,20+,25-/m0/s1
• InChI Key: GQYNYOOJEMDNNZ-KXBMYEHISA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₅NO₄
• Molecular Weight: 413.50 g/mol
• Exact Mass: 413.25660860 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 3.97
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9511	95.11%
Caco-2	+	0.6542	65.42%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6101	61.01%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8499	84.99%
OATP1B3 inhibitior	+	0.9396	93.96%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.7832	78.32%
P-glycoprotein inhibitior	-	0.4306	43.06%
P-glycoprotein substrate	-	0.5242	52.42%
CYP3A4 substrate	+	0.6776	67.76%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8998	89.98%
CYP3A4 inhibition	-	0.8271	82.71%
CYP2C9 inhibition	-	0.8203	82.03%
CYP2C19 inhibition	-	0.8439	84.39%
CYP2D6 inhibition	-	0.9028	90.28%
CYP1A2 inhibition	-	0.7907	79.07%
CYP2C8 inhibition	-	0.5806	58.06%
CYP inhibitory promiscuity	-	0.7543	75.43%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4848	48.48%
Eye corrosion	-	0.9877	98.77%
Eye irritation	-	0.9879	98.79%
Skin irritation	-	0.7336	73.36%
Skin corrosion	-	0.9142	91.42%
Ames mutagenesis	-	0.6095	60.95%
Human Ether-a-go-go-Related Gene inhibition	+	0.7445	74.45%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	+	0.6277	62.77%
skin sensitisation	-	0.8764	87.64%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.8308	83.08%
Acute Oral Toxicity (c)	III	0.6275	62.75%
Estrogen receptor binding	+	0.5383	53.83%
Androgen receptor binding	+	0.6530	65.30%
Thyroid receptor binding	-	0.5083	50.83%
Glucocorticoid receptor binding	-	0.5508	55.08%
Aromatase binding	+	0.6072	60.72%
PPAR gamma	+	0.5762	57.62%
Honey bee toxicity	-	0.8390	83.90%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9179	91.79%

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	95.89%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.85%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.89%	95.56%
CHEMBL4072	P07858	Cathepsin B	94.68%	93.67%
CHEMBL2581	P07339	Cathepsin D	94.15%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.05%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.87%	97.09%
CHEMBL3492	P49721	Proteasome Macropain subunit	87.46%	90.24%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.41%	93.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.09%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.78%	89.00%
CHEMBL4208	P20618	Proteasome component C5	80.20%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 54711946
• LOTUS: LTS0276078
• wikiData: Q75070229