(E)-14-[(2S,5S,6R)-5-hydroxy-6-methylpiperidin-2-yl]-2-[10-[(2S,5S,6R)-5-hydroxy-6-methylpiperidin-2-yl]decyl]tetradec-2-enal

Details

• Internal ID: 9506abe8-a7e7-4eb5-9ce7-d81f6867ebd4
• Taxonomy: Alkaloids and derivatives
• IUPAC Name: (E)-14-[(2S,5S,6R)-5-hydroxy-6-methylpiperidin-2-yl]-2-[10-[(2S,5S,6R)-5-hydroxy-6-methylpiperidin-2-yl]decyl]tetradec-2-enal
• SMILES (Canonical): CC1C(CCC(N1)CCCCCCCCCCCC=C(CCCCCCCCCCC2CCC(C(N2)C)O)C=O)O
• SMILES (Isomeric): C[C@@H]1[C@H](CC[C@@H](N1)CCCCCCCCCCC/C=C(\CCCCCCCCCC[C@H]2CC[C@@H]([C@H](N2)C)O)/C=O)O
• InChI: InChI=1S/C36H68N2O3/c1-30-35(40)27-25-33(37-30)23-19-15-11-6-4-3-5-9-13-17-21-32(29-39)22-18-14-10-7-8-12-16-20-24-34-26-28-36(41)31(2)38-34/h21,29-31,33-38,40-41H,3-20,22-28H2,1-2H3/b32-21+/t30-,31-,33+,34+,35+,36+/m1/s1
• InChI Key: VQQFMYFBGVBDNZ-ZLBUDNFASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₆₈N₂O₃
• Molecular Weight: 576.90 g/mol
• Exact Mass: 576.52299404 g/mol
• Topological Polar Surface Area (TPSA): 81.60 Ų
• XlogP: 10.10
• Atomic LogP (AlogP): 8.31
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 24

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9702	97.02%
Caco-2	-	0.8284	82.84%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8703	87.03%
OATP2B1 inhibitior	-	0.5672	56.72%
OATP1B1 inhibitior	+	0.8911	89.11%
OATP1B3 inhibitior	+	0.9499	94.99%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.8749	87.49%
P-glycoprotein inhibitior	+	0.6548	65.48%
P-glycoprotein substrate	-	0.5848	58.48%
CYP3A4 substrate	+	0.5402	54.02%
CYP2C9 substrate	-	0.8067	80.67%
CYP2D6 substrate	-	0.7087	70.87%
CYP3A4 inhibition	-	0.8880	88.80%
CYP2C9 inhibition	-	0.8984	89.84%
CYP2C19 inhibition	-	0.8675	86.75%
CYP2D6 inhibition	-	0.8604	86.04%
CYP1A2 inhibition	-	0.8982	89.82%
CYP2C8 inhibition	-	0.7206	72.06%
CYP inhibitory promiscuity	-	0.9193	91.93%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6533	65.33%
Eye corrosion	-	0.9817	98.17%
Eye irritation	-	0.9071	90.71%
Skin irritation	-	0.7075	70.75%
Skin corrosion	-	0.8970	89.70%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6779	67.79%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	+	0.5899	58.99%
skin sensitisation	-	0.8076	80.76%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.8152	81.52%
Acute Oral Toxicity (c)	III	0.6486	64.86%
Estrogen receptor binding	+	0.6532	65.32%
Androgen receptor binding	-	0.5537	55.37%
Thyroid receptor binding	-	0.5652	56.52%
Glucocorticoid receptor binding	-	0.4752	47.52%
Aromatase binding	+	0.5374	53.74%
PPAR gamma	+	0.6159	61.59%
Honey bee toxicity	-	0.9305	93.05%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.5224	52.24%
Fish aquatic toxicity	-	0.4366	43.66%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL325	Q13547	Histone deacetylase 1	96.07%	95.92%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.27%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.92%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.49%	99.17%
CHEMBL2581	P07339	Cathepsin D	88.44%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	88.44%	89.34%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.11%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.71%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.00%	94.45%
CHEMBL1829	O15379	Histone deacetylase 3	86.97%	95.00%
CHEMBL2916	O14746	Telomerase reverse transcriptase	85.61%	90.00%
CHEMBL5203	P33316	dUTP pyrophosphatase	83.75%	99.18%
CHEMBL2179	P04062	Beta-glucocerebrosidase	83.45%	85.31%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.24%	90.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.18%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.76%	95.89%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.88%	93.03%
CHEMBL4374	Q9Y5X4	Photoreceptor-specific nuclear receptor	81.61%	85.00%
CHEMBL220	P22303	Acetylcholinesterase	81.37%	94.45%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.90%	100.00%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	80.34%	82.38%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.32%	97.29%

Plants that contains it

• Neltuma juliflora

Cross-Links

• PubChem: 162908817
• LOTUS: LTS0033506
• wikiData: Q105291422