Ficuseptamine C

Details

• Internal ID: 2f321a02-ff1d-438e-a99c-1212efeac3c0
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 2-(1,1-dimethylpyrrolidin-1-ium-2-yl)-1-(4-hydroxy-3-methoxyphenyl)ethanone
• SMILES (Canonical): C[N+]1(CCCC1CC(=O)C2=CC(=C(C=C2)O)OC)C
• SMILES (Isomeric): C[N+]1(CCCC1CC(=O)C2=CC(=C(C=C2)O)OC)C
• InChI: InChI=1S/C15H21NO3/c1-16(2)8-4-5-12(16)10-14(18)11-6-7-13(17)15(9-11)19-3/h6-7,9,12H,4-5,8,10H2,1-3H3/p+1
• InChI Key: KMFMDBAYGMIWCI-UHFFFAOYSA-O
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂NO₃+
• Molecular Weight: 264.34 g/mol
• Exact Mass: 264.15996856 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.21
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• CHEMBL1086631

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8710	87.10%
Caco-2	+	0.8822	88.22%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7835	78.35%
OATP2B1 inhibitior	-	0.8581	85.81%
OATP1B1 inhibitior	+	0.9180	91.80%
OATP1B3 inhibitior	+	0.9394	93.94%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	+	0.6500	65.00%
BSEP inhibitior	-	0.8154	81.54%
P-glycoprotein inhibitior	-	0.9141	91.41%
P-glycoprotein substrate	-	0.7890	78.90%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6638	66.38%
CYP3A4 inhibition	-	0.8664	86.64%
CYP2C9 inhibition	-	0.9165	91.65%
CYP2C19 inhibition	-	0.8817	88.17%
CYP2D6 inhibition	-	0.5597	55.97%
CYP1A2 inhibition	-	0.9120	91.20%
CYP2C8 inhibition	+	0.7409	74.09%
CYP inhibitory promiscuity	-	0.9665	96.65%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6615	66.15%
Eye corrosion	-	0.9878	98.78%
Eye irritation	+	0.5765	57.65%
Skin irritation	-	0.7795	77.95%
Skin corrosion	-	0.9109	91.09%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7349	73.49%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	-	0.5330	53.30%
skin sensitisation	-	0.8471	84.71%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.8814	88.14%
Acute Oral Toxicity (c)	III	0.6499	64.99%
Estrogen receptor binding	+	0.6128	61.28%
Androgen receptor binding	-	0.5507	55.07%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.6144	61.44%
Aromatase binding	+	0.6578	65.78%
PPAR gamma	+	0.6869	68.69%
Honey bee toxicity	-	0.9601	96.01%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6515	65.15%
Fish aquatic toxicity	+	0.7925	79.25%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.78%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.50%	96.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	92.58%	93.99%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.05%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.41%	99.17%
CHEMBL4208	P20618	Proteasome component C5	91.25%	90.00%
CHEMBL2535	P11166	Glucose transporter	90.08%	98.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.47%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.98%	86.33%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	88.35%	89.62%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.09%	92.94%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.43%	92.62%
CHEMBL340	P08684	Cytochrome P450 3A4	84.31%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.48%	97.09%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	82.32%	98.11%

Plants that contains it

• Ficus septica

Cross-Links

• PubChem: 44614018
• LOTUS: LTS0185105
• wikiData: Q105142959