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[(2R,3R,4aS,5S,8aR)-5-[(5R)-5-hydroxyoctyl]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-yl] (E)-oct-2-enoate

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 a9efef21-0279-493e-86b6-09378b5a531b
Taxonomy Organoheterocyclic compounds > Quinolidines
IUPAC Name [(2R,3R,4aS,5S,8aR)-5-[(5R)-5-hydroxyoctyl]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-yl] (E)-oct-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H47NO3/c1-4-6-7-8-9-18-26(29)30-25-19-23-21(14-10-11-16-22(28)13-5-2)15-12-17-24(23)27-20(25)3/h9,18,20-25,27-28H,4-8,10-17,19H2,1-3H3/b18-9+/t20-,21+,22-,23+,24-,25-/m1/s1
InChI Key QNAATLGQMSSVEO-ZHWJLEQPSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C26H47NO3
Molecular Weight 421.70 g/mol
Exact Mass 421.35559436 g/mol
Topological Polar Surface Area (TPSA) 58.60 Ų
XlogP 7.20
Atomic LogP (AlogP) 5.92
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3R,4aS,5S,8aR)-5-[(5R)-5-hydroxyoctyl]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-yl] (E)-oct-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9917 99.17%
Caco-2 - 0.6230 62.30%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.4869 48.69%
OATP2B1 inhibitior - 0.7172 71.72%
OATP1B1 inhibitior + 0.8545 85.45%
OATP1B3 inhibitior + 0.9455 94.55%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.6446 64.46%
P-glycoprotein inhibitior - 0.5000 50.00%
P-glycoprotein substrate + 0.5887 58.87%
CYP3A4 substrate + 0.6473 64.73%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8474 84.74%
CYP3A4 inhibition - 0.5935 59.35%
CYP2C9 inhibition - 0.8465 84.65%
CYP2C19 inhibition - 0.7613 76.13%
CYP2D6 inhibition - 0.8377 83.77%
CYP1A2 inhibition - 0.8068 80.68%
CYP2C8 inhibition + 0.4705 47.05%
CYP inhibitory promiscuity - 0.6499 64.99%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6895 68.95%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.9786 97.86%
Skin irritation - 0.6979 69.79%
Skin corrosion - 0.9168 91.68%
Ames mutagenesis - 0.7637 76.37%
Human Ether-a-go-go-Related Gene inhibition + 0.8284 82.84%
Micronuclear - 0.5500 55.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.8549 85.49%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.7432 74.32%
Acute Oral Toxicity (c) III 0.6176 61.76%
Estrogen receptor binding + 0.6062 60.62%
Androgen receptor binding - 0.4930 49.30%
Thyroid receptor binding - 0.5208 52.08%
Glucocorticoid receptor binding + 0.5376 53.76%
Aromatase binding + 0.6039 60.39%
PPAR gamma - 0.6104 61.04%
Honey bee toxicity - 0.8943 89.43%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity + 0.5853 58.53%
Fish aquatic toxicity + 0.8882 88.82%

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%
CHEMBL2581 P07339 Cathepsin D 96.87% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.44% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.09% 99.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.99% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.39% 94.45%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 92.36% 94.08%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 91.86% 95.71%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.83% 96.95%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 91.79% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.47% 96.47%
CHEMBL340 P08684 Cytochrome P450 3A4 89.49% 91.19%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.41% 93.56%
CHEMBL230 P35354 Cyclooxygenase-2 89.24% 89.63%
CHEMBL2996 Q05655 Protein kinase C delta 88.97% 97.79%
CHEMBL4040 P28482 MAP kinase ERK2 88.92% 83.82%
CHEMBL221 P23219 Cyclooxygenase-1 88.90% 90.17%
CHEMBL5255 O00206 Toll-like receptor 4 88.70% 92.50%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 88.14% 91.81%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 88.00% 97.29%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.18% 95.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.49% 94.33%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 85.41% 90.24%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 84.84% 96.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.70% 100.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 83.87% 89.34%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 82.06% 83.00%
CHEMBL213 P08588 Beta-1 adrenergic receptor 81.82% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.74% 95.89%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.79% 92.88%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 80.78% 95.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.66% 89.50%

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 162892756
LOTUS LTS0056287
wikiData Q105224287