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Koreenceine D

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 08a16b39-8a23-49ba-81d8-27f4362656e3
Taxonomy Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
IUPAC Name (3R)-N-(4-chlorobutyl)-3-hydroxydecanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C14H28ClNO2/c1-2-3-4-5-6-9-13(17)12-14(18)16-11-8-7-10-15/h13,17H,2-12H2,1H3,(H,16,18)/t13-/m1/s1
InChI Key WOAICEGRKLHIAO-CYBMUJFWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C14H28ClNO2
Molecular Weight 277.83 g/mol
Exact Mass 277.1808568 g/mol
Topological Polar Surface Area (TPSA) 49.30 Ų
XlogP 3.60
Atomic LogP (AlogP) 3.23
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 12

Synonyms

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(3R)-N-(4-chlorobutyl)-3-hydroxydecanamide
RefChem:151421
(3R)-N-(4-Chlorobutyl)-3-hydroxydecanimidate
CHEBI:212254

2D Structure

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2D Structure of Koreenceine D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9707 97.07%
Caco-2 + 0.6010 60.10%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.5725 57.25%
OATP2B1 inhibitior - 0.8485 84.85%
OATP1B1 inhibitior + 0.9421 94.21%
OATP1B3 inhibitior + 0.9356 93.56%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior - 0.7224 72.24%
P-glycoprotein inhibitior - 0.9065 90.65%
P-glycoprotein substrate + 0.5137 51.37%
CYP3A4 substrate + 0.5565 55.65%
CYP2C9 substrate - 0.6017 60.17%
CYP2D6 substrate - 0.8262 82.62%
CYP3A4 inhibition - 0.8823 88.23%
CYP2C9 inhibition - 0.7913 79.13%
CYP2C19 inhibition - 0.8110 81.10%
CYP2D6 inhibition - 0.7041 70.41%
CYP1A2 inhibition + 0.7073 70.73%
CYP2C8 inhibition - 0.9232 92.32%
CYP inhibitory promiscuity - 0.7351 73.51%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.6744 67.44%
Carcinogenicity (trinary) Non-required 0.5737 57.37%
Eye corrosion - 0.9371 93.71%
Eye irritation - 0.6582 65.82%
Skin irritation - 0.8040 80.40%
Skin corrosion - 0.9424 94.24%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5190 51.90%
Micronuclear - 0.6700 67.00%
Hepatotoxicity - 0.5147 51.47%
skin sensitisation - 0.8816 88.16%
Respiratory toxicity - 0.8222 82.22%
Reproductive toxicity - 0.5843 58.43%
Mitochondrial toxicity - 0.7000 70.00%
Nephrotoxicity + 0.7311 73.11%
Acute Oral Toxicity (c) III 0.5129 51.29%
Estrogen receptor binding - 0.7349 73.49%
Androgen receptor binding - 0.7014 70.14%
Thyroid receptor binding + 0.5325 53.25%
Glucocorticoid receptor binding - 0.7795 77.95%
Aromatase binding - 0.6570 65.70%
PPAR gamma + 0.6253 62.53%
Honey bee toxicity - 0.9527 95.27%
Biodegradation - 0.5250 52.50%
Crustacea aquatic toxicity + 0.6903 69.03%
Fish aquatic toxicity - 0.7634 76.34%

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
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 98.35% 97.29%
CHEMBL2581 P07339 Cathepsin D 97.81% 98.95%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 96.65% 90.24%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.45% 99.17%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 94.55% 92.86%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.40% 96.09%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 92.83% 89.34%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.69% 91.11%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 89.60% 85.94%
CHEMBL2664 P23526 Adenosylhomocysteinase 89.34% 86.67%
CHEMBL299 P17252 Protein kinase C alpha 89.09% 98.03%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 88.68% 91.81%
CHEMBL3401 O75469 Pregnane X receptor 88.06% 94.73%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 87.16% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 86.44% 90.17%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 85.30% 92.08%
CHEMBL230 P35354 Cyclooxygenase-2 84.95% 89.63%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.84% 96.47%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 84.70% 96.67%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.34% 100.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.10% 98.75%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.68% 96.95%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.64% 94.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.15% 94.45%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 82.05% 95.17%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.81% 96.90%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 81.77% 92.29%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.68% 90.71%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 81.43% 89.33%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.33% 97.21%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.66% 97.25%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.50% 93.56%

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 146683592
LOTUS LTS0138745
wikiData Q105309399