Formosusin B

Details

• Internal ID: c536bd43-10ad-48cc-b427-0965babfd95d
• Taxonomy: Organoheterocyclic compounds > Pyrrolidines > N-acylpyrrolidines
• IUPAC Name: 6-methyl-1-(2-oxopyrrolidin-1-yl)dodeca-4,6-diene-1,8-dione
• SMILES (Canonical): CCCCC(=O)C=C(C)C=CCCC(=O)N1CCCC1=O
• SMILES (Isomeric): CCCCC(=O)C=C(C)C=CCCC(=O)N1CCCC1=O
• InChI: InChI=1S/C17H25NO3/c1-3-4-9-15(19)13-14(2)8-5-6-10-16(20)18-12-7-11-17(18)21/h5,8,13H,3-4,6-7,9-12H2,1-2H3
• InChI Key: SHWIXYZQCHEFEH-UHFFFAOYSA-N
• Popularity: 1 reference 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): 54.50 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 3.18
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9905	99.05%
Caco-2	+	0.8917	89.17%
Blood Brain Barrier	+	0.9580	95.80%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6443	64.43%
OATP2B1 inhibitior	-	0.8570	85.70%
OATP1B1 inhibitior	+	0.8599	85.99%
OATP1B3 inhibitior	+	0.9401	94.01%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.8975	89.75%
P-glycoprotein inhibitior	-	0.8519	85.19%
P-glycoprotein substrate	-	0.7087	70.87%
CYP3A4 substrate	+	0.5622	56.22%
CYP2C9 substrate	-	0.8038	80.38%
CYP2D6 substrate	-	0.8888	88.88%
CYP3A4 inhibition	-	0.9222	92.22%
CYP2C9 inhibition	-	0.6365	63.65%
CYP2C19 inhibition	+	0.5658	56.58%
CYP2D6 inhibition	-	0.8965	89.65%
CYP1A2 inhibition	+	0.5520	55.20%
CYP2C8 inhibition	-	0.8536	85.36%
CYP inhibitory promiscuity	-	0.7661	76.61%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5580	55.80%
Eye corrosion	-	0.9699	96.99%
Eye irritation	-	0.8763	87.63%
Skin irritation	-	0.7645	76.45%
Skin corrosion	-	0.8539	85.39%
Ames mutagenesis	-	0.6954	69.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.6874	68.74%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	-	0.5624	56.24%
skin sensitisation	-	0.8992	89.92%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.6772	67.72%
Acute Oral Toxicity (c)	III	0.7336	73.36%
Estrogen receptor binding	-	0.6550	65.50%
Androgen receptor binding	-	0.5362	53.62%
Thyroid receptor binding	+	0.5844	58.44%
Glucocorticoid receptor binding	-	0.6218	62.18%
Aromatase binding	-	0.6767	67.67%
PPAR gamma	+	0.7306	73.06%
Honey bee toxicity	-	0.9786	97.86%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.8371	83.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.43%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.86%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.83%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.78%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.21%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.49%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.96%	86.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.44%	100.00%
CHEMBL230	P35354	Cyclooxygenase-2	83.30%	89.63%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.28%	99.23%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	81.41%	91.81%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.02%	94.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585855
• LOTUS: LTS0062408
• wikiData: Q77493383