Ficuseptamine B

Details

• Internal ID: 56aa27ec-f484-4702-b70e-8fcf33100faa
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 6-(dimethylamino)-1-(3-hydroxy-4-methoxyphenyl)hexan-1-one
• SMILES (Canonical): CN(C)CCCCCC(=O)C1=CC(=C(C=C1)OC)O
• SMILES (Isomeric): CN(C)CCCCCC(=O)C1=CC(=C(C=C1)OC)O
• InChI: InChI=1S/C15H23NO3/c1-16(2)10-6-4-5-7-13(17)12-8-9-15(19-3)14(18)11-12/h8-9,11,18H,4-7,10H2,1-3H3
• InChI Key: KHPBRJKLVIUPRG-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₃NO₃
• Molecular Weight: 265.35 g/mol
• Exact Mass: 265.16779360 g/mol
• Topological Polar Surface Area (TPSA): 49.80 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.71
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

• CHEMBL1088609

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9833	98.33%
Caco-2	+	0.9120	91.20%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8859	88.59%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9001	90.01%
OATP1B3 inhibitior	+	0.9395	93.95%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.6000	60.00%
BSEP inhibitior	-	0.8703	87.03%
P-glycoprotein inhibitior	-	0.9239	92.39%
P-glycoprotein substrate	-	0.6483	64.83%
CYP3A4 substrate	+	0.5898	58.98%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.6143	61.43%
CYP3A4 inhibition	-	0.7168	71.68%
CYP2C9 inhibition	-	0.8742	87.42%
CYP2C19 inhibition	-	0.8851	88.51%
CYP2D6 inhibition	+	0.6180	61.80%
CYP1A2 inhibition	-	0.6273	62.73%
CYP2C8 inhibition	-	0.6512	65.12%
CYP inhibitory promiscuity	-	0.9651	96.51%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.6423	64.23%
Carcinogenicity (trinary)	Non-required	0.7359	73.59%
Eye corrosion	-	0.9839	98.39%
Eye irritation	-	0.8355	83.55%
Skin irritation	-	0.7295	72.95%
Skin corrosion	-	0.8939	89.39%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5141	51.41%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.6205	62.05%
skin sensitisation	-	0.7755	77.55%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.5530	55.30%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.8199	81.99%
Acute Oral Toxicity (c)	III	0.6767	67.67%
Estrogen receptor binding	-	0.6346	63.46%
Androgen receptor binding	-	0.7572	75.72%
Thyroid receptor binding	+	0.5351	53.51%
Glucocorticoid receptor binding	-	0.7990	79.90%
Aromatase binding	+	0.7032	70.32%
PPAR gamma	+	0.6092	60.92%
Honey bee toxicity	-	0.9419	94.19%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6176	61.76%
Fish aquatic toxicity	+	0.8535	85.35%

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	98.05%	96.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	97.18%	93.99%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.09%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	95.70%	90.20%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.42%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.82%	86.33%
CHEMBL2581	P07339	Cathepsin D	90.63%	98.95%
CHEMBL4208	P20618	Proteasome component C5	87.18%	90.00%
CHEMBL2535	P11166	Glucose transporter	86.58%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.55%	95.56%
CHEMBL3492	P49721	Proteasome Macropain subunit	86.25%	90.24%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.46%	96.00%
CHEMBL2179	P04062	Beta-glucocerebrosidase	84.22%	85.31%
CHEMBL3194	P02766	Transthyretin	82.93%	90.71%

Plants that contains it

• Ficus septica

Cross-Links

• PubChem: 44614017
• NPASS: NPC138438
• ChEMBL: CHEMBL1088609
• LOTUS: LTS0169258
• wikiData: Q105141269