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Pseudodistomin E

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 a84bb0bf-d062-41f4-8d64-694b8f0193fa
Taxonomy Alkaloids and derivatives
IUPAC Name (2R,4S,5R)-5-amino-2-[(6E,8E)-trideca-6,8-dienyl]piperidin-4-ol
SMILES (Canonical) CCCCC=CC=CCCCCCC1CC(C(CN1)N)O
SMILES (Isomeric) CCCC/C=C/C=C/CCCCC[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/h5-8,16-18,20-21H,2-4,9-15,19H2,1H3/b6-5+,8-7+/t16-,17-,18+/m1/s1
InChI Key ACYWLYLTIGBFNS-YHOZXLMLSA-N
Popularity 1 reference 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 3.80
Atomic LogP (AlogP) 3.29
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 10

Synonyms

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(2R,4S,5R)-5-amino-2-((6E,8E)-trideca-6,8-dienyl)piperidin-4-ol
(2R,4S,5R)-5-amino-2-[(6E,8E)-trideca-6,8-dienyl]piperidin-4-ol
RefChem:176924
196099-44-2
CHEMBL456861

2D Structure

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2D Structure of Pseudodistomin E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9260 92.60%
Caco-2 + 0.6455 64.55%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Lysosomes 0.6386 63.86%
OATP2B1 inhibitior - 0.8540 85.40%
OATP1B1 inhibitior + 0.8920 89.20%
OATP1B3 inhibitior + 0.9449 94.49%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.6620 66.20%
P-glycoprotein inhibitior - 0.8153 81.53%
P-glycoprotein substrate + 0.5649 56.49%
CYP3A4 substrate + 0.5136 51.36%
CYP2C9 substrate - 0.6150 61.50%
CYP2D6 substrate + 0.4009 40.09%
CYP3A4 inhibition - 0.9836 98.36%
CYP2C9 inhibition - 0.9068 90.68%
CYP2C19 inhibition - 0.8492 84.92%
CYP2D6 inhibition - 0.8076 80.76%
CYP1A2 inhibition - 0.8896 88.96%
CYP2C8 inhibition - 0.6273 62.73%
CYP inhibitory promiscuity - 0.9597 95.97%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6811 68.11%
Eye corrosion - 0.8204 82.04%
Eye irritation - 0.9422 94.22%
Skin irritation - 0.6059 60.59%
Skin corrosion - 0.7077 70.77%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4882 48.82%
Micronuclear - 0.5000 50.00%
Hepatotoxicity - 0.5323 53.23%
skin sensitisation - 0.8039 80.39%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.8837 88.37%
Acute Oral Toxicity (c) III 0.6818 68.18%
Estrogen receptor binding + 0.7321 73.21%
Androgen receptor binding - 0.6546 65.46%
Thyroid receptor binding + 0.7853 78.53%
Glucocorticoid receptor binding + 0.6135 61.35%
Aromatase binding - 0.5434 54.34%
PPAR gamma + 0.7612 76.12%
Honey bee toxicity - 0.9383 93.83%
Biodegradation - 0.5250 52.50%
Crustacea aquatic toxicity + 0.6720 67.20%
Fish aquatic toxicity - 0.7856 78.56%

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
CHEMBL2996 Q05655 Protein kinase C delta 98.01% 97.79%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.70% 97.09%
CHEMBL299 P17252 Protein kinase C alpha 96.43% 98.03%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.35% 96.09%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 94.84% 95.58%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 93.59% 96.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.68% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 92.43% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.79% 91.11%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 91.38% 97.29%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 91.25% 92.86%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.05% 92.94%
CHEMBL2581 P07339 Cathepsin D 90.89% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.53% 99.17%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 88.65% 92.88%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.75% 100.00%
CHEMBL1907589 P17787 Neuronal acetylcholine receptor; alpha4/beta2 86.99% 94.55%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 85.55% 89.34%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 85.27% 92.08%
CHEMBL230 P35354 Cyclooxygenase-2 84.62% 89.63%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.44% 95.50%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 84.05% 89.62%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 83.04% 85.94%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 81.98% 91.81%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 81.77% 91.79%
CHEMBL2885 P07451 Carbonic anhydrase III 81.56% 87.45%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.19% 97.21%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 81.14% 94.01%
CHEMBL226 P30542 Adenosine A1 receptor 80.71% 95.93%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 80.45% 95.52%

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 10424557
LOTUS LTS0187592
wikiData Q104909409