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N-[1,3-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradeca-4,8-dien-2-yl]-2-hydroxypentacosanamide

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 67dabff0-db01-4679-8f60-185dc9e82a01
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
IUPAC Name N-[1,3-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradeca-4,8-dien-2-yl]-2-hydroxypentacosanamide
SMILES (Canonical) CCCCCCCCCCCCCCCCCCCCCCCC(C(=O)NC(C(C=CCCC=CCCCCC)O)C(O)OC1C(C(C(C(O1)CO)O)O)O)O
SMILES (Isomeric) CCCCCCCCCCCCCCCCCCCCCCCC(C(=O)NC(C(C=CCCC=CCCCCC)O)C(O)OC1C(C(C(C(O1)CO)O)O)O)O
InChI InChI=1S/C45H85NO10/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-37(49)43(53)46-39(36(48)33-31-29-27-25-12-10-8-6-4-2)44(54)56-45-42(52)41(51)40(50)38(35-47)55-45/h12,25,31,33,36-42,44-45,47-52,54H,3-11,13-24,26-30,32,34-35H2,1-2H3,(H,46,53)
InChI Key CWLCUCJEGFTZBA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H85NO10
Molecular Weight 800.20 g/mol
Exact Mass 799.61734791 g/mol
Topological Polar Surface Area (TPSA) 189.00 Ų
XlogP 11.80
Atomic LogP (AlogP) 7.40
H-Bond Acceptor 10
H-Bond Donor 8
Rotatable Bonds 37

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[1,3-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradeca-4,8-dien-2-yl]-2-hydroxypentacosanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5587 55.87%
Caco-2 - 0.8704 87.04%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7757 77.57%
OATP2B1 inhibitior - 0.5716 57.16%
OATP1B1 inhibitior + 0.8173 81.73%
OATP1B3 inhibitior + 0.9169 91.69%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.7819 78.19%
P-glycoprotein inhibitior + 0.6626 66.26%
P-glycoprotein substrate - 0.6325 63.25%
CYP3A4 substrate + 0.6503 65.03%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8675 86.75%
CYP3A4 inhibition - 0.5714 57.14%
CYP2C9 inhibition - 0.8977 89.77%
CYP2C19 inhibition - 0.8313 83.13%
CYP2D6 inhibition - 0.8212 82.12%
CYP1A2 inhibition - 0.8619 86.19%
CYP2C8 inhibition - 0.6400 64.00%
CYP inhibitory promiscuity - 0.8578 85.78%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.7397 73.97%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.9148 91.48%
Skin irritation - 0.7735 77.35%
Skin corrosion - 0.9601 96.01%
Ames mutagenesis - 0.8254 82.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7211 72.11%
Micronuclear - 0.5100 51.00%
Hepatotoxicity - 0.7825 78.25%
skin sensitisation - 0.8624 86.24%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.4620 46.20%
Acute Oral Toxicity (c) III 0.6783 67.83%
Estrogen receptor binding + 0.7733 77.33%
Androgen receptor binding - 0.5125 51.25%
Thyroid receptor binding - 0.6009 60.09%
Glucocorticoid receptor binding - 0.4635 46.35%
Aromatase binding + 0.6002 60.02%
PPAR gamma + 0.6522 65.22%
Honey bee toxicity - 0.8328 83.28%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5831 58.31%
Fish aquatic toxicity + 0.7080 70.80%

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
CHEMBL3060 Q9Y345 Glycine transporter 2 98.89% 99.17%
CHEMBL2581 P07339 Cathepsin D 98.26% 98.95%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 97.09% 92.86%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.03% 93.56%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 95.48% 97.29%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.41% 96.09%
CHEMBL230 P35354 Cyclooxygenase-2 94.21% 89.63%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 93.00% 92.08%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 92.26% 96.47%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.10% 91.11%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 91.34% 91.24%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 91.12% 89.34%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 90.40% 94.33%
CHEMBL5255 O00206 Toll-like receptor 4 90.34% 92.50%
CHEMBL3401 O75469 Pregnane X receptor 89.83% 94.73%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.67% 100.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 88.62% 91.81%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.22% 96.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 87.79% 82.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.64% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.52% 96.95%
CHEMBL340 P08684 Cytochrome P450 3A4 84.82% 91.19%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 83.70% 96.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.96% 97.21%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.39% 96.90%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.17% 92.88%
CHEMBL2514 O95665 Neurotensin receptor 2 81.54% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.41% 95.50%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 81.06% 92.32%
CHEMBL256 P0DMS8 Adenosine A3 receptor 80.85% 95.93%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.05% 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.
Cyperus rotundus

Cross-Links

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PubChem 163038632
LOTUS LTS0040806
wikiData Q104971337