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(2R)-5beta-Amino-2alpha-[(3E,5Z)-3,5-tridecadienyl]piperidin-4beta-ol

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 9b884aaf-709d-448e-a4e6-2817eaafa775
Taxonomy Alkaloids and derivatives
IUPAC Name (2R,4R,5S)-5-amino-2-[(3E,5E)-trideca-3,5-dienyl]piperidin-4-ol
SMILES (Canonical) CCCCCCCC=CC=CCCC1CC(C(CN1)N)O
SMILES (Isomeric) CCCCCCC/C=C/C=C/CC[C@@H]1C[C@H]([C@H](CN1)N)O
InChI InChI=1S/C18H34N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-14-18(21)17(19)15-20-16/h8-11,16-18,20-21H,2-7,12-15,19H2,1H3/b9-8+,11-10+/t16-,17+,18-/m1/s1
InChI Key SUCIRJXWHXGMLK-XTXRXAINSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C18H34N2O
Molecular Weight 294.50 g/mol
Exact Mass 294.267113712 g/mol
Topological Polar Surface Area (TPSA) 58.30 Ų
XlogP 4.00
Atomic LogP (AlogP) 3.29
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 10

Synonyms

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(2R,4R,5S)-5-amino-2-[(3E,5E)-trideca-3,5-dienyl]piperidin-4-ol
(2R)-5beta-Amino-2alpha-[(3E,5Z)-3,5-tridecadienyl]piperidin-4beta-ol

2D Structure

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2D Structure of (2R)-5beta-Amino-2alpha-[(3E,5Z)-3,5-tridecadienyl]piperidin-4beta-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9027 90.27%
Caco-2 + 0.7360 73.60%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Lysosomes 0.6863 68.63%
OATP2B1 inhibitior - 0.8529 85.29%
OATP1B1 inhibitior + 0.8852 88.52%
OATP1B3 inhibitior + 0.9423 94.23%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior - 0.7437 74.37%
P-glycoprotein inhibitior - 0.8465 84.65%
P-glycoprotein substrate + 0.5281 52.81%
CYP3A4 substrate + 0.5104 51.04%
CYP2C9 substrate - 0.6150 61.50%
CYP2D6 substrate + 0.4009 40.09%
CYP3A4 inhibition - 0.9848 98.48%
CYP2C9 inhibition - 0.9059 90.59%
CYP2C19 inhibition - 0.8368 83.68%
CYP2D6 inhibition - 0.8176 81.76%
CYP1A2 inhibition - 0.8731 87.31%
CYP2C8 inhibition - 0.6170 61.70%
CYP inhibitory promiscuity - 0.9594 95.94%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6629 66.29%
Eye corrosion - 0.8275 82.75%
Eye irritation - 0.9106 91.06%
Skin irritation - 0.6165 61.65%
Skin corrosion - 0.7003 70.03%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5842 58.42%
Micronuclear + 0.5200 52.00%
Hepatotoxicity - 0.5323 53.23%
skin sensitisation - 0.7924 79.24%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.8994 89.94%
Acute Oral Toxicity (c) III 0.7186 71.86%
Estrogen receptor binding - 0.5079 50.79%
Androgen receptor binding - 0.6351 63.51%
Thyroid receptor binding + 0.6671 66.71%
Glucocorticoid receptor binding + 0.5627 56.27%
Aromatase binding - 0.5330 53.30%
PPAR gamma + 0.5527 55.27%
Honey bee toxicity - 0.9499 94.99%
Biodegradation - 0.5500 55.00%
Crustacea aquatic toxicity + 0.8686 86.86%
Fish aquatic toxicity - 0.7410 74.10%

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
CHEMBL3137262 O60341 LSD1/CoREST complex 97.94% 97.09%
CHEMBL230 P35354 Cyclooxygenase-2 96.73% 89.63%
CHEMBL2996 Q05655 Protein kinase C delta 95.78% 97.79%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.76% 96.09%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 94.69% 92.86%
CHEMBL221 P23219 Cyclooxygenase-1 94.65% 90.17%
CHEMBL299 P17252 Protein kinase C alpha 93.84% 98.03%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 93.81% 97.29%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.59% 91.11%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 93.10% 96.95%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 91.42% 85.94%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.37% 94.45%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 91.18% 92.08%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 90.98% 100.00%
CHEMBL1907589 P17787 Neuronal acetylcholine receptor; alpha4/beta2 90.85% 94.55%
CHEMBL2581 P07339 Cathepsin D 90.60% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.58% 99.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.37% 97.25%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 86.86% 89.34%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 86.34% 91.81%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 86.11% 94.01%
CHEMBL2885 P07451 Carbonic anhydrase III 85.37% 87.45%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.72% 92.88%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.64% 92.94%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 84.62% 89.62%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 84.05% 95.58%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.41% 95.50%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 82.25% 96.00%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 81.04% 90.24%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.54% 97.21%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 14699901
LOTUS LTS0065876
wikiData Q104403731