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(2R)-2-hydroxy-N-[(E,2S,3S,5R,6S)-1,3,5,6-tetrahydroxyhexacos-9-en-2-yl]pentadecanamide

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 fe27b9e3-9afc-4dd3-bfad-6ca3c9db5f1c
Taxonomy Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
IUPAC Name (2R)-2-hydroxy-N-[(E,2S,3S,5R,6S)-1,3,5,6-tetrahydroxyhexacos-9-en-2-yl]pentadecanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H81NO6/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-24-26-28-30-32-37(44)40(47)34-39(46)36(35-43)42-41(48)38(45)33-31-29-27-25-22-14-12-10-8-6-4-2/h26,28,36-40,43-47H,3-25,27,29-35H2,1-2H3,(H,42,48)/b28-26+/t36-,37-,38+,39-,40+/m0/s1
InChI Key HXDZLFUHDRROSD-VSNVWPBOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C41H81NO6
Molecular Weight 684.10 g/mol
Exact Mass 683.60638930 g/mol
Topological Polar Surface Area (TPSA) 130.00 Ų
XlogP 13.20
Atomic LogP (AlogP) 9.21
H-Bond Acceptor 6
H-Bond Donor 6
Rotatable Bonds 37

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R)-2-hydroxy-N-[(E,2S,3S,5R,6S)-1,3,5,6-tetrahydroxyhexacos-9-en-2-yl]pentadecanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8779 87.79%
Caco-2 - 0.8640 86.40%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8032 80.32%
OATP2B1 inhibitior - 0.5642 56.42%
OATP1B1 inhibitior + 0.8656 86.56%
OATP1B3 inhibitior + 0.9179 91.79%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8879 88.79%
BSEP inhibitior + 0.6947 69.47%
P-glycoprotein inhibitior + 0.5960 59.60%
P-glycoprotein substrate - 0.5801 58.01%
CYP3A4 substrate + 0.5633 56.33%
CYP2C9 substrate - 0.6085 60.85%
CYP2D6 substrate - 0.8448 84.48%
CYP3A4 inhibition - 0.7474 74.74%
CYP2C9 inhibition - 0.6472 64.72%
CYP2C19 inhibition - 0.8568 85.68%
CYP2D6 inhibition + 0.6132 61.32%
CYP1A2 inhibition + 0.6804 68.04%
CYP2C8 inhibition - 0.8470 84.70%
CYP inhibitory promiscuity - 0.7998 79.98%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.7308 73.08%
Eye corrosion - 0.9828 98.28%
Eye irritation - 0.9072 90.72%
Skin irritation - 0.8460 84.60%
Skin corrosion - 0.9802 98.02%
Ames mutagenesis - 0.8000 80.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6874 68.74%
Micronuclear - 0.5600 56.00%
Hepatotoxicity - 0.6213 62.13%
skin sensitisation - 0.9179 91.79%
Respiratory toxicity - 0.7222 72.22%
Reproductive toxicity - 0.7020 70.20%
Mitochondrial toxicity - 0.7375 73.75%
Nephrotoxicity + 0.5108 51.08%
Acute Oral Toxicity (c) III 0.6103 61.03%
Estrogen receptor binding + 0.7292 72.92%
Androgen receptor binding - 0.4875 48.75%
Thyroid receptor binding - 0.6045 60.45%
Glucocorticoid receptor binding - 0.4773 47.73%
Aromatase binding + 0.5211 52.11%
PPAR gamma + 0.5844 58.44%
Honey bee toxicity - 0.9629 96.29%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.6586 65.86%
Fish aquatic toxicity - 0.4774 47.74%

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
CHEMBL2581 P07339 Cathepsin D 98.78% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.92% 99.17%
CHEMBL230 P35354 Cyclooxygenase-2 97.72% 89.63%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 97.39% 92.86%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 97.12% 97.29%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.26% 93.56%
CHEMBL221 P23219 Cyclooxygenase-1 92.20% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.50% 96.09%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 90.88% 91.81%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 90.61% 92.08%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.71% 96.95%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.55% 96.47%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 88.39% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.71% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.66% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.77% 91.11%
CHEMBL2885 P07451 Carbonic anhydrase III 85.69% 87.45%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.63% 91.24%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.56% 94.33%
CHEMBL4588 P22894 Matrix metalloproteinase 8 84.51% 94.66%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 84.05% 95.71%
CHEMBL256 P0DMS8 Adenosine A3 receptor 83.13% 95.93%
CHEMBL1781 P11387 DNA topoisomerase I 82.52% 97.00%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 82.15% 96.67%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.62% 89.34%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 81.49% 89.33%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.37% 98.75%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 81.37% 97.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.94% 96.90%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.61% 96.00%
CHEMBL340 P08684 Cytochrome P450 3A4 80.10% 91.19%

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.
Lonicera japonica

Cross-Links

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PubChem 162905225
LOTUS LTS0196888
wikiData Q105034950