17-(1-Hydroxypropyl)-11-oxo-1,5,10-triazabicyclo[11.4.0]heptadec-15-ene-5-carbaldehyde

Details

• Internal ID: e65b4418-897d-4a67-96df-d970871d696e
• Taxonomy: Phenylpropanoids and polyketides > Macrolactams
• IUPAC Name: 17-(1-hydroxypropyl)-11-oxo-1,5,10-triazabicyclo[11.4.0]heptadec-15-ene-5-carbaldehyde
• SMILES (Canonical): CCC(C1C=CCC2N1CCCN(CCCCNC(=O)C2)C=O)O
• SMILES (Isomeric): CCC(C1C=CCC2N1CCCN(CCCCNC(=O)C2)C=O)O
• InChI: InChI=1S/C18H31N3O3/c1-2-17(23)16-8-5-7-15-13-18(24)19-9-3-4-10-20(14-22)11-6-12-21(15)16/h5,8,14-17,23H,2-4,6-7,9-13H2,1H3,(H,19,24)
• InChI Key: TYRJPNHABXLXHV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₁N₃O₃
• Molecular Weight: 337.50 g/mol
• Exact Mass: 337.23654186 g/mol
• Topological Polar Surface Area (TPSA): 72.90 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 0.91
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9643	96.43%
Caco-2	+	0.5209	52.09%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7664	76.64%
OATP2B1 inhibitior	-	0.8559	85.59%
OATP1B1 inhibitior	+	0.8545	85.45%
OATP1B3 inhibitior	+	0.9422	94.22%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.6420	64.20%
P-glycoprotein inhibitior	-	0.8208	82.08%
P-glycoprotein substrate	-	0.5152	51.52%
CYP3A4 substrate	+	0.5433	54.33%
CYP2C9 substrate	-	0.8042	80.42%
CYP2D6 substrate	-	0.6938	69.38%
CYP3A4 inhibition	-	0.9568	95.68%
CYP2C9 inhibition	-	0.9585	95.85%
CYP2C19 inhibition	-	0.8943	89.43%
CYP2D6 inhibition	-	0.9221	92.21%
CYP1A2 inhibition	-	0.9377	93.77%
CYP2C8 inhibition	-	0.8766	87.66%
CYP inhibitory promiscuity	-	0.9661	96.61%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6278	62.78%
Eye corrosion	-	0.9858	98.58%
Eye irritation	-	0.9876	98.76%
Skin irritation	-	0.7783	77.83%
Skin corrosion	-	0.9285	92.85%
Ames mutagenesis	-	0.7170	71.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4183	41.83%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	+	0.6284	62.84%
skin sensitisation	-	0.9032	90.32%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.6918	69.18%
Acute Oral Toxicity (c)	III	0.5776	57.76%
Estrogen receptor binding	+	0.5761	57.61%
Androgen receptor binding	-	0.6447	64.47%
Thyroid receptor binding	-	0.5538	55.38%
Glucocorticoid receptor binding	-	0.6566	65.66%
Aromatase binding	-	0.6981	69.81%
PPAR gamma	-	0.4912	49.12%
Honey bee toxicity	-	0.8948	89.48%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	-	0.9090	90.90%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.36%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.76%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.05%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.21%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.67%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.80%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.51%	97.09%
CHEMBL4208	P20618	Proteasome component C5	84.72%	90.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.37%	90.08%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.32%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.85%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.17%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.00%	89.00%

Plants that contains it

• Equisetum palustre
• Pinus massoniana

Cross-Links

• PubChem: 5320389
• NPASS: NPC145654
• LOTUS: LTS0260081
• wikiData: Q105267695