17-(1-Hydroxypropyl)-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one

Details

• Internal ID: f0e0809d-2246-44db-9702-7c74f3d1f5f2
• Taxonomy: Phenylpropanoids and polyketides > Macrolactams
• IUPAC Name: 17-(1-hydroxypropyl)-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one
• SMILES (Canonical): CCC(C1CC=CC2N1CCCNCCCCNC(=O)C2)O
• SMILES (Isomeric): CCC(C1CC=CC2N1CCCNCCCCNC(=O)C2)O
• InChI: InChI=1S/C17H31N3O2/c1-2-16(21)15-8-5-7-14-13-17(22)19-11-4-3-9-18-10-6-12-20(14)15/h5,7,14-16,18,21H,2-4,6,8-13H2,1H3,(H,19,22)
• InChI Key: YBZUGUWOQLUNKD-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₃₁N₃O₂
• Molecular Weight: 309.40 g/mol
• Exact Mass: 309.24162724 g/mol
• Topological Polar Surface Area (TPSA): 64.60 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.04
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9756	97.56%
Caco-2	-	0.5241	52.41%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6413	64.13%
OATP2B1 inhibitior	-	0.8552	85.52%
OATP1B1 inhibitior	+	0.8703	87.03%
OATP1B3 inhibitior	+	0.9446	94.46%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.6268	62.68%
P-glycoprotein inhibitior	-	0.8971	89.71%
P-glycoprotein substrate	-	0.5056	50.56%
CYP3A4 substrate	-	0.5114	51.14%
CYP2C9 substrate	-	0.8151	81.51%
CYP2D6 substrate	+	0.3718	37.18%
CYP3A4 inhibition	-	0.9747	97.47%
CYP2C9 inhibition	-	0.9447	94.47%
CYP2C19 inhibition	-	0.9002	90.02%
CYP2D6 inhibition	-	0.8128	81.28%
CYP1A2 inhibition	-	0.9381	93.81%
CYP2C8 inhibition	-	0.9468	94.68%
CYP inhibitory promiscuity	-	0.9399	93.99%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6001	60.01%
Eye corrosion	-	0.9802	98.02%
Eye irritation	-	0.9923	99.23%
Skin irritation	-	0.7370	73.70%
Skin corrosion	-	0.8704	87.04%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4492	44.92%
Micronuclear	+	0.6300	63.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.8794	87.94%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.7713	77.13%
Acute Oral Toxicity (c)	III	0.6062	60.62%
Estrogen receptor binding	+	0.5467	54.67%
Androgen receptor binding	-	0.6322	63.22%
Thyroid receptor binding	+	0.6068	60.68%
Glucocorticoid receptor binding	-	0.5128	51.28%
Aromatase binding	-	0.6474	64.74%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.9288	92.88%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	-	0.9571	95.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.45%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.53%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.49%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.92%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.26%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.56%	91.11%
CHEMBL4208	P20618	Proteasome component C5	91.92%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.11%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.34%	94.45%
CHEMBL5103	Q969S8	Histone deacetylase 10	86.28%	90.08%
CHEMBL230	P35354	Cyclooxygenase-2	86.15%	89.63%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.65%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.33%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.95%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.51%	95.56%
CHEMBL3384	Q16512	Protein kinase N1	80.90%	80.71%

Plants that contains it

• Equisetum hyemale

Cross-Links

• PubChem: 4485538
• NPASS: NPC218553