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1-[(2R,4R)-1-[(2E,4S,5R,6Z)-6-amino-5-methylnona-2,6-dien-4-yl]-4-methylpiperidin-2-yl]oxyheptan-2-one

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID f8044944-607c-4b9e-8210-3ae3d23ff228
Taxonomy Organoheterocyclic compounds > Piperidines
IUPAC Name 1-[(2R,4R)-1-[(2E,4S,5R,6Z)-6-amino-5-methylnona-2,6-dien-4-yl]-4-methylpiperidin-2-yl]oxyheptan-2-one
SMILES (Canonical) CCCCCC(=O)COC1CC(CCN1C(C=CC)C(C)C(=CCC)N)C
SMILES (Isomeric) CCCCCC(=O)CO[C@@H]1C[C@@H](CCN1[C@@H](/C=C/C)[C@@H](C)/C(=C/CC)/N)C
InChI InChI=1S/C23H42N2O2/c1-6-9-10-13-20(26)17-27-23-16-18(4)14-15-25(23)22(12-8-3)19(5)21(24)11-7-2/h8,11-12,18-19,22-23H,6-7,9-10,13-17,24H2,1-5H3/b12-8+,21-11-/t18-,19+,22+,23-/m1/s1
InChI Key PKPUAGZHIXNKMQ-LPBOUMCOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H42N2O2
Molecular Weight 378.60 g/mol
Exact Mass 378.324628587 g/mol
Topological Polar Surface Area (TPSA) 55.60 Ų
XlogP 5.30
Atomic LogP (AlogP) 5.04
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-[(2R,4R)-1-[(2E,4S,5R,6Z)-6-amino-5-methylnona-2,6-dien-4-yl]-4-methylpiperidin-2-yl]oxyheptan-2-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9897 98.97%
Caco-2 + 0.7260 72.60%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.5718 57.18%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8909 89.09%
OATP1B3 inhibitior + 0.9392 93.92%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.8464 84.64%
P-glycoprotein inhibitior + 0.6398 63.98%
P-glycoprotein substrate + 0.6849 68.49%
CYP3A4 substrate + 0.5997 59.97%
CYP2C9 substrate - 0.8097 80.97%
CYP2D6 substrate - 0.7649 76.49%
CYP3A4 inhibition - 0.8511 85.11%
CYP2C9 inhibition - 0.7791 77.91%
CYP2C19 inhibition - 0.7370 73.70%
CYP2D6 inhibition - 0.7722 77.22%
CYP1A2 inhibition - 0.7726 77.26%
CYP2C8 inhibition - 0.6023 60.23%
CYP inhibitory promiscuity - 0.7741 77.41%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5547 55.47%
Eye corrosion - 0.9787 97.87%
Eye irritation - 0.9845 98.45%
Skin irritation - 0.7307 73.07%
Skin corrosion - 0.8724 87.24%
Ames mutagenesis - 0.7237 72.37%
Human Ether-a-go-go-Related Gene inhibition + 0.9514 95.14%
Micronuclear - 0.5000 50.00%
Hepatotoxicity + 0.5574 55.74%
skin sensitisation - 0.8372 83.72%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.6132 61.32%
Acute Oral Toxicity (c) III 0.7168 71.68%
Estrogen receptor binding - 0.4898 48.98%
Androgen receptor binding - 0.6685 66.85%
Thyroid receptor binding + 0.5894 58.94%
Glucocorticoid receptor binding + 0.5632 56.32%
Aromatase binding - 0.5831 58.31%
PPAR gamma + 0.5603 56.03%
Honey bee toxicity - 0.9035 90.35%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6795 67.95%
Fish aquatic toxicity - 0.4250 42.50%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.63% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.60% 97.25%
CHEMBL2581 P07339 Cathepsin D 96.82% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.51% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.27% 97.09%
CHEMBL299 P17252 Protein kinase C alpha 92.76% 98.03%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.43% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.64% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.55% 93.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 90.29% 100.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 90.10% 91.81%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.07% 96.47%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.82% 97.29%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.04% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.61% 90.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.19% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.15% 93.00%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 85.02% 92.32%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.67% 95.89%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 84.13% 96.00%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 83.57% 90.24%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.64% 86.33%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 82.61% 92.86%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.00% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 81.99% 91.19%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.85% 95.50%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.11% 98.33%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 80.44% 96.25%
CHEMBL5203 P33316 dUTP pyrophosphatase 80.11% 99.18%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162990646
LOTUS LTS0019069
wikiData Q105210547