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(2R)-2-hydroxy-N-[(E,2R,3S,4S,5R,6R)-1,3,4,5,6-pentahydroxytetracos-18-en-2-yl]hexacosanamide

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 65e3c1e7-8e9c-45e3-8894-188e678dd41a
Taxonomy Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
IUPAC Name (2R)-2-hydroxy-N-[(E,2R,3S,4S,5R,6R)-1,3,4,5,6-pentahydroxytetracos-18-en-2-yl]hexacosanamide
SMILES (Canonical) CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)NC(CO)C(C(C(C(CCCCCCCCCCCC=CCCCCC)O)O)O)O)O
SMILES (Isomeric) CCCCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@H](CO)[C@@H]([C@@H]([C@@H]([C@@H](CCCCCCCCCCC/C=C/CCCCC)O)O)O)O)O
InChI InChI=1S/C50H99NO7/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-42-46(54)50(58)51-44(43-52)47(55)49(57)48(56)45(53)41-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h12,14,44-49,52-57H,3-11,13,15-43H2,1-2H3,(H,51,58)/b14-12+/t44-,45-,46-,47+,48-,49+/m1/s1
InChI Key YVINZNHIULGQHH-PVRQKVHKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C50H99NO7
Molecular Weight 826.30 g/mol
Exact Mass 825.74215450 g/mol
Topological Polar Surface Area (TPSA) 151.00 Ų
XlogP 16.90
Atomic LogP (AlogP) 11.69
H-Bond Acceptor 7
H-Bond Donor 7
Rotatable Bonds 46

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R)-2-hydroxy-N-[(E,2R,3S,4S,5R,6R)-1,3,4,5,6-pentahydroxytetracos-18-en-2-yl]hexacosanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8634 86.34%
Caco-2 - 0.8569 85.69%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8131 81.31%
OATP2B1 inhibitior - 0.5606 56.06%
OATP1B1 inhibitior + 0.8655 86.55%
OATP1B3 inhibitior + 0.9104 91.04%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8879 88.79%
BSEP inhibitior + 0.8526 85.26%
P-glycoprotein inhibitior + 0.6360 63.60%
P-glycoprotein substrate - 0.6226 62.26%
CYP3A4 substrate + 0.5485 54.85%
CYP2C9 substrate - 0.6085 60.85%
CYP2D6 substrate - 0.8448 84.48%
CYP3A4 inhibition - 0.8064 80.64%
CYP2C9 inhibition - 0.6822 68.22%
CYP2C19 inhibition - 0.8802 88.02%
CYP2D6 inhibition + 0.5100 51.00%
CYP1A2 inhibition + 0.5962 59.62%
CYP2C8 inhibition - 0.8559 85.59%
CYP inhibitory promiscuity - 0.8268 82.68%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.7225 72.25%
Eye corrosion - 0.9822 98.22%
Eye irritation - 0.8979 89.79%
Skin irritation - 0.8722 87.22%
Skin corrosion - 0.9834 98.34%
Ames mutagenesis - 0.8500 85.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5143 51.43%
Micronuclear + 0.5100 51.00%
Hepatotoxicity - 0.6588 65.88%
skin sensitisation - 0.9076 90.76%
Respiratory toxicity - 0.6889 68.89%
Reproductive toxicity - 0.7243 72.43%
Mitochondrial toxicity - 0.7375 73.75%
Nephrotoxicity + 0.5148 51.48%
Acute Oral Toxicity (c) III 0.5952 59.52%
Estrogen receptor binding + 0.7204 72.04%
Androgen receptor binding - 0.5000 50.00%
Thyroid receptor binding - 0.6218 62.18%
Glucocorticoid receptor binding + 0.5792 57.92%
Aromatase binding + 0.6057 60.57%
PPAR gamma + 0.6439 64.39%
Honey bee toxicity - 0.9694 96.94%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.6586 65.86%
Fish aquatic toxicity - 0.4884 48.84%

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 97.92% 97.29%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.82% 99.17%
CHEMBL2581 P07339 Cathepsin D 97.79% 98.95%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 96.09% 92.86%
CHEMBL230 P35354 Cyclooxygenase-2 95.32% 89.63%
CHEMBL4040 P28482 MAP kinase ERK2 93.39% 83.82%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.08% 93.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.56% 96.09%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 90.00% 92.08%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.48% 96.47%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.13% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 88.72% 90.17%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 88.32% 100.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 87.57% 91.81%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.51% 96.95%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 85.92% 89.34%
CHEMBL4588 P22894 Matrix metalloproteinase 8 84.76% 94.66%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 84.06% 95.71%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.05% 97.21%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.79% 91.24%
CHEMBL1781 P11387 DNA topoisomerase I 83.66% 97.00%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 82.99% 85.94%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.70% 94.33%
CHEMBL3401 O75469 Pregnane X receptor 82.26% 94.73%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.98% 100.00%
CHEMBL2664 P23526 Adenosylhomocysteinase 81.24% 86.67%
CHEMBL340 P08684 Cytochrome P450 3A4 80.87% 91.19%
CHEMBL2885 P07451 Carbonic anhydrase III 80.05% 87.45%

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.
Zephyranthes candida

Cross-Links

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PubChem 163187229
LOTUS LTS0013612
wikiData Q105365406