8-Phenyl-1,5,9,13-tetrazacycloheptadecan-6-one

Details

• Internal ID: 04e9eb20-12f9-4520-8b06-5cec6422fa3b
• Taxonomy: Phenylpropanoids and polyketides > Macrolactams
• IUPAC Name: 8-phenyl-1,5,9,13-tetrazacycloheptadecan-6-one
• SMILES (Canonical): C1CCNCCCNC(=O)CC(NCCCNC1)C2=CC=CC=C2
• SMILES (Isomeric): C1CCNCCCNC(=O)CC(NCCCNC1)C2=CC=CC=C2
• InChI: InChI=1S/C19H32N4O/c24-19-16-18(17-8-2-1-3-9-17)22-14-6-12-20-10-4-5-11-21-13-7-15-23-19/h1-3,8-9,18,20-22H,4-7,10-16H2,(H,23,24)
• InChI Key: XLQJYFZMKKAAMB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₂N₄O
• Molecular Weight: 332.50 g/mol
• Exact Mass: 332.25761166 g/mol
• Topological Polar Surface Area (TPSA): 65.20 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.58
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9803	98.03%
Caco-2	-	0.8003	80.03%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7087	70.87%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9491	94.91%
OATP1B3 inhibitior	+	0.9449	94.49%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.6555	65.55%
P-glycoprotein inhibitior	-	0.6920	69.20%
P-glycoprotein substrate	-	0.8959	89.59%
CYP3A4 substrate	-	0.6325	63.25%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4015	40.15%
CYP3A4 inhibition	-	0.9932	99.32%
CYP2C9 inhibition	-	0.9158	91.58%
CYP2C19 inhibition	-	0.9207	92.07%
CYP2D6 inhibition	-	0.7454	74.54%
CYP1A2 inhibition	-	0.8527	85.27%
CYP2C8 inhibition	-	0.8211	82.11%
CYP inhibitory promiscuity	-	0.9649	96.49%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6805	68.05%
Eye corrosion	-	0.9398	93.98%
Eye irritation	-	0.9725	97.25%
Skin irritation	-	0.7021	70.21%
Skin corrosion	-	0.9181	91.81%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7353	73.53%
Micronuclear	+	0.5100	51.00%
Hepatotoxicity	+	0.7375	73.75%
skin sensitisation	-	0.8959	89.59%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.6535	65.35%
Acute Oral Toxicity (c)	III	0.7103	71.03%
Estrogen receptor binding	-	0.6710	67.10%
Androgen receptor binding	-	0.5695	56.95%
Thyroid receptor binding	+	0.5393	53.93%
Glucocorticoid receptor binding	-	0.8503	85.03%
Aromatase binding	-	0.5138	51.38%
PPAR gamma	+	0.5525	55.25%
Honey bee toxicity	-	0.9232	92.32%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	-	0.9403	94.03%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	96.83%	97.09%
CHEMBL2581	P07339	Cathepsin D	96.35%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.79%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.96%	95.56%
CHEMBL3524	P56524	Histone deacetylase 4	89.09%	92.97%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.20%	93.99%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.80%	96.09%
CHEMBL228	P31645	Serotonin transporter	81.76%	95.51%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	80.03%	92.67%

Plants that contains it

• Verbascum pseudonobile

Cross-Links

• PubChem: 11078113
• LOTUS: LTS0006321
• wikiData: Q104667757