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N-(1,5-dioxo-5a,6,7,8-tetrahydropyrrolo[1,2-c][1,3]oxazepin-3-yl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxytetradecanamide

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 1d508913-07ea-43ca-8132-fc0b8ecc19d5
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
IUPAC Name N-(1,5-dioxo-5a,6,7,8-tetrahydropyrrolo[1,2-c][1,3]oxazepin-3-yl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxytetradecanamide
SMILES (Canonical) CCCCCCCCCCCC(CC(=O)NC1=CC(=O)C2CCCN2C(=O)O1)OC3C(C(C(C(O3)C)O)O)O
SMILES (Isomeric) CCCCCCCCCCCC(CC(=O)NC1=CC(=O)C2CCCN2C(=O)O1)OC3C(C(C(C(O3)C)O)O)O
InChI InChI=1S/C28H46N2O9/c1-3-4-5-6-7-8-9-10-11-13-19(38-27-26(35)25(34)24(33)18(2)37-27)16-22(32)29-23-17-21(31)20-14-12-15-30(20)28(36)39-23/h17-20,24-27,33-35H,3-16H2,1-2H3,(H,29,32)
InChI Key WAHMOFCRXZFEQB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H46N2O9
Molecular Weight 554.70 g/mol
Exact Mass 554.32033105 g/mol
Topological Polar Surface Area (TPSA) 155.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 2.65
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-(1,5-dioxo-5a,6,7,8-tetrahydropyrrolo[1,2-c][1,3]oxazepin-3-yl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxytetradecanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6449 64.49%
Caco-2 - 0.8350 83.50%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.5076 50.76%
OATP2B1 inhibitior - 0.5626 56.26%
OATP1B1 inhibitior + 0.8640 86.40%
OATP1B3 inhibitior + 0.9292 92.92%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.6404 64.04%
P-glycoprotein inhibitior + 0.6226 62.26%
P-glycoprotein substrate + 0.6834 68.34%
CYP3A4 substrate + 0.6939 69.39%
CYP2C9 substrate - 0.8052 80.52%
CYP2D6 substrate - 0.8695 86.95%
CYP3A4 inhibition - 0.8056 80.56%
CYP2C9 inhibition - 0.8355 83.55%
CYP2C19 inhibition - 0.7932 79.32%
CYP2D6 inhibition - 0.9128 91.28%
CYP1A2 inhibition - 0.8144 81.44%
CYP2C8 inhibition - 0.6156 61.56%
CYP inhibitory promiscuity - 0.8610 86.10%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5498 54.98%
Eye corrosion - 0.9833 98.33%
Eye irritation - 0.9360 93.60%
Skin irritation - 0.7603 76.03%
Skin corrosion - 0.9212 92.12%
Ames mutagenesis - 0.7737 77.37%
Human Ether-a-go-go-Related Gene inhibition - 0.7574 75.74%
Micronuclear + 0.8900 89.00%
Hepatotoxicity - 0.6467 64.67%
skin sensitisation - 0.8491 84.91%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity + 0.6527 65.27%
Acute Oral Toxicity (c) III 0.5880 58.80%
Estrogen receptor binding + 0.6615 66.15%
Androgen receptor binding + 0.6817 68.17%
Thyroid receptor binding - 0.6105 61.05%
Glucocorticoid receptor binding - 0.4836 48.36%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.5224 52.24%
Honey bee toxicity - 0.9036 90.36%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.6990 69.90%
Fish aquatic toxicity + 0.9626 96.26%

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 99.00% 98.95%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 96.20% 92.86%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.19% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.17% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.82% 89.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.75% 90.71%
CHEMBL230 P35354 Cyclooxygenase-2 92.24% 89.63%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.96% 99.17%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 91.54% 100.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 90.12% 91.81%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.06% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.76% 99.23%
CHEMBL5255 O00206 Toll-like receptor 4 86.87% 92.50%
CHEMBL4588 P22894 Matrix metalloproteinase 8 85.60% 94.66%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 85.58% 82.38%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.12% 94.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.67% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.46% 97.25%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.87% 96.90%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.62% 97.09%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.38% 98.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.83% 97.36%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 85110805
LOTUS LTS0142010
wikiData Q104200046