Formosusin C

Details

• Internal ID: 4a0d2f29-6089-4966-96a0-a5610173ec4c
• Taxonomy: Organoheterocyclic compounds > Pyrrolidines > N-acylpyrrolidines
• IUPAC Name: 1-[6-methyl-7-(oxan-2-yl)hepta-4,6-dienoyl]pyrrolidin-2-one
• InChI: InChI=1S/C17H25NO3/c1-14(13-15-8-4-5-12-21-15)7-2-3-9-16(19)18-11-6-10-17(18)20/h2,7,13,15H,3-6,8-12H2,1H3
• InChI Key: MQFDZDSLEBWGRN-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₅NO₃
• Molecular Weight: 291.40 g/mol
• Exact Mass: 291.18344366 g/mol
• Topological Polar Surface Area (TPSA): 46.60 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.99
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9862	98.62%
Caco-2	+	0.7652	76.52%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7947	79.47%
OATP2B1 inhibitior	-	0.8559	85.59%
OATP1B1 inhibitior	+	0.8955	89.55%
OATP1B3 inhibitior	+	0.9452	94.52%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.8274	82.74%
P-glycoprotein inhibitior	-	0.8040	80.40%
P-glycoprotein substrate	-	0.7860	78.60%
CYP3A4 substrate	+	0.6166	61.66%
CYP2C9 substrate	-	0.8119	81.19%
CYP2D6 substrate	-	0.8620	86.20%
CYP3A4 inhibition	-	0.9422	94.22%
CYP2C9 inhibition	-	0.6945	69.45%
CYP2C19 inhibition	+	0.5633	56.33%
CYP2D6 inhibition	-	0.9499	94.99%
CYP1A2 inhibition	-	0.5826	58.26%
CYP2C8 inhibition	-	0.8495	84.95%
CYP inhibitory promiscuity	-	0.8463	84.63%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5145	51.45%
Eye corrosion	-	0.9733	97.33%
Eye irritation	-	0.8757	87.57%
Skin irritation	-	0.7702	77.02%
Skin corrosion	-	0.8262	82.62%
Ames mutagenesis	-	0.7324	73.24%
Human Ether-a-go-go-Related Gene inhibition	+	0.7028	70.28%
Micronuclear	-	0.6000	60.00%
Hepatotoxicity	-	0.5072	50.72%
skin sensitisation	-	0.8759	87.59%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.7903	79.03%
Acute Oral Toxicity (c)	III	0.6664	66.64%
Estrogen receptor binding	-	0.6011	60.11%
Androgen receptor binding	-	0.8032	80.32%
Thyroid receptor binding	+	0.5155	51.55%
Glucocorticoid receptor binding	-	0.5621	56.21%
Aromatase binding	-	0.5770	57.70%
PPAR gamma	+	0.7290	72.90%
Honey bee toxicity	-	0.9155	91.55%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	-	0.5902	59.02%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.88%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.26%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.77%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.22%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.58%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.15%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.84%	90.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.77%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.67%	99.23%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.45%	90.08%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.07%	94.33%
CHEMBL5255	O00206	Toll-like receptor 4	83.91%	92.50%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	83.90%	90.24%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.12%	93.04%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.24%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.98%	99.17%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.95%	92.94%
CHEMBL340	P08684	Cytochrome P450 3A4	80.06%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587315
• LOTUS: LTS0195650
• wikiData: Q77562925