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N-[2-(3-oxo-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-ylidene)acetyl]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexadec-4-enamide

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 6ebe2c90-f70a-4ed8-ab34-501dae19b10a
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
IUPAC Name N-[2-(3-oxo-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-ylidene)acetyl]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexadec-4-enamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H48N2O9/c1-3-4-5-6-7-8-9-10-11-12-13-15-21(40-29-28(37)27(36)26(35)20(2)39-29)18-24(33)31-25(34)19-23-22-16-14-17-32(22)30(38)41-23/h13,15,19-22,26-29,35-37H,3-12,14,16-18H2,1-2H3,(H,31,33,34)
InChI Key LVTDKRIMXLJUAE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H48N2O9
Molecular Weight 580.70 g/mol
Exact Mass 580.33598111 g/mol
Topological Polar Surface Area (TPSA) 155.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 3.21
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[2-(3-oxo-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-ylidene)acetyl]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexadec-4-enamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8436 84.36%
Caco-2 - 0.8822 88.22%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.5824 58.24%
OATP2B1 inhibitior - 0.7174 71.74%
OATP1B1 inhibitior + 0.8263 82.63%
OATP1B3 inhibitior + 0.9235 92.35%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8747 87.47%
P-glycoprotein inhibitior + 0.6511 65.11%
P-glycoprotein substrate + 0.6498 64.98%
CYP3A4 substrate + 0.6723 67.23%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8715 87.15%
CYP3A4 inhibition - 0.8525 85.25%
CYP2C9 inhibition - 0.9038 90.38%
CYP2C19 inhibition - 0.8621 86.21%
CYP2D6 inhibition - 0.9284 92.84%
CYP1A2 inhibition - 0.8570 85.70%
CYP2C8 inhibition + 0.6040 60.40%
CYP inhibitory promiscuity - 0.9459 94.59%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5458 54.58%
Eye corrosion - 0.9862 98.62%
Eye irritation - 0.9476 94.76%
Skin irritation - 0.7666 76.66%
Skin corrosion - 0.9310 93.10%
Ames mutagenesis - 0.7837 78.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4587 45.87%
Micronuclear + 0.8600 86.00%
Hepatotoxicity - 0.6195 61.95%
skin sensitisation - 0.8630 86.30%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.6405 64.05%
Acute Oral Toxicity (c) III 0.6170 61.70%
Estrogen receptor binding + 0.6942 69.42%
Androgen receptor binding + 0.7218 72.18%
Thyroid receptor binding - 0.6525 65.25%
Glucocorticoid receptor binding + 0.5860 58.60%
Aromatase binding - 0.5224 52.24%
PPAR gamma + 0.6245 62.45%
Honey bee toxicity - 0.8432 84.32%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity + 0.7651 76.51%
Fish aquatic toxicity + 0.9138 91.38%

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 99.72% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.63% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.26% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.75% 91.11%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 91.88% 100.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 90.17% 91.81%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.11% 90.71%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.81% 93.00%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 89.06% 97.47%
CHEMBL4588 P22894 Matrix metalloproteinase 8 88.87% 94.66%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.43% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.29% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.16% 99.23%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 87.41% 82.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.40% 94.45%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.28% 97.36%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.89% 96.47%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.24% 95.56%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 86.03% 92.86%
CHEMBL5255 O00206 Toll-like receptor 4 86.01% 92.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.63% 94.33%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 85.09% 92.38%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.88% 93.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.78% 95.50%
CHEMBL340 P08684 Cytochrome P450 3A4 81.63% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.30% 86.33%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.15% 90.08%

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 163062317
LOTUS LTS0270318
wikiData Q104171376