[5-[1-(1-Acetyl-3-hydroxy-5-methylpiperidin-2-yl)ethyl]-5-hydroxy-6,11-dimethyl-17-oxo-7-oxapentacyclo[8.8.0.02,8.06,8.011,16]octadecan-14-yl] acetate

Details

• Internal ID: 32830fcd-b8e3-4b34-afd1-86a43d9297d1
• Taxonomy: Organoheterocyclic compounds > Piperidines > N-acylpiperidines
• IUPAC Name: [5-[1-(1-acetyl-3-hydroxy-5-methylpiperidin-2-yl)ethyl]-5-hydroxy-6,11-dimethyl-17-oxo-7-oxapentacyclo[8.8.0.02,8.06,8.011,16]octadecan-14-yl] acetate
• SMILES (Canonical): CC1CC(C(N(C1)C(=O)C)C(C)C2(CCC3C4CC(=O)C5CC(CCC5(C4CC36C2(O6)C)C)OC(=O)C)O)O
• SMILES (Isomeric): CC1CC(C(N(C1)C(=O)C)C(C)C2(CCC3C4CC(=O)C5CC(CCC5(C4CC36C2(O6)C)C)OC(=O)C)O)O
• InChI: InChI=1S/C31H47NO7/c1-16-11-26(36)27(32(15-16)18(3)33)17(2)30(37)10-8-22-21-13-25(35)23-12-20(38-19(4)34)7-9-28(23,5)24(21)14-31(22)29(30,6)39-31/h16-17,20-24,26-27,36-37H,7-15H2,1-6H3
• InChI Key: FAVROMCJAISZSI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₇NO₇
• Molecular Weight: 545.70 g/mol
• Exact Mass: 545.33525284 g/mol
• Topological Polar Surface Area (TPSA): 117.00 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 3.26
• H-Bond Acceptor: 7
• 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	-	0.5282	52.82%
Caco-2	-	0.7807	78.07%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Lysosomes	0.4587	45.87%
OATP2B1 inhibitior	-	0.5679	56.79%
OATP1B1 inhibitior	+	0.8673	86.73%
OATP1B3 inhibitior	+	0.9257	92.57%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8905	89.05%
P-glycoprotein inhibitior	+	0.6355	63.55%
P-glycoprotein substrate	+	0.6256	62.56%
CYP3A4 substrate	+	0.7387	73.87%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8455	84.55%
CYP3A4 inhibition	-	0.8398	83.98%
CYP2C9 inhibition	-	0.8392	83.92%
CYP2C19 inhibition	-	0.8053	80.53%
CYP2D6 inhibition	-	0.9281	92.81%
CYP1A2 inhibition	-	0.8533	85.33%
CYP2C8 inhibition	-	0.5804	58.04%
CYP inhibitory promiscuity	-	0.9416	94.16%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5515	55.15%
Eye corrosion	-	0.9874	98.74%
Eye irritation	-	0.9263	92.63%
Skin irritation	-	0.7651	76.51%
Skin corrosion	-	0.9316	93.16%
Ames mutagenesis	-	0.6726	67.26%
Human Ether-a-go-go-Related Gene inhibition	-	0.5592	55.92%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	+	0.5128	51.28%
skin sensitisation	-	0.8749	87.49%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	+	0.5910	59.10%
Acute Oral Toxicity (c)	III	0.4872	48.72%
Estrogen receptor binding	+	0.7532	75.32%
Androgen receptor binding	+	0.7605	76.05%
Thyroid receptor binding	-	0.5609	56.09%
Glucocorticoid receptor binding	+	0.6458	64.58%
Aromatase binding	+	0.7075	70.75%
PPAR gamma	+	0.6122	61.22%
Honey bee toxicity	-	0.7065	70.65%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.8035	80.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.97%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.24%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.28%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	97.22%	96.77%
CHEMBL2581	P07339	Cathepsin D	96.49%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.36%	91.11%
CHEMBL1914	P06276	Butyrylcholinesterase	94.62%	95.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	94.34%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.13%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	94.07%	97.14%
CHEMBL299	P17252	Protein kinase C alpha	92.97%	98.03%
CHEMBL340	P08684	Cytochrome P450 3A4	92.09%	91.19%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	91.35%	95.58%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.49%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.12%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.19%	86.33%
CHEMBL237	P41145	Kappa opioid receptor	88.08%	98.10%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.82%	95.89%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	87.74%	93.04%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.68%	93.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.61%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.54%	100.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	87.21%	89.50%
CHEMBL3045	P05771	Protein kinase C beta	86.63%	97.63%
CHEMBL2996	Q05655	Protein kinase C delta	86.53%	97.79%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.72%	99.23%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	85.63%	95.36%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.35%	93.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.27%	89.05%
CHEMBL4073	P09237	Matrix metalloproteinase 7	82.99%	97.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.55%	90.08%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	82.53%	85.11%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.15%	97.21%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.23%	95.71%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.78%	95.50%

Plants that contains it

• Fritillaria thunbergii

Cross-Links

• PubChem: 163008425
• LOTUS: LTS0116948
• wikiData: Q104992465