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N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[1-(18-hydroxyoctadecoxy)-3-(3,4,5-trihydroxyoxan-2-yl)oxypropan-2-yl]oxyoxan-3-yl]acetamide

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 1d11570b-1853-4435-9c74-cf6a5e74f51d
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > N-acyl-alpha-hexosamines
IUPAC Name N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[1-(18-hydroxyoctadecoxy)-3-(3,4,5-trihydroxyoxan-2-yl)oxypropan-2-yl]oxyoxan-3-yl]acetamide
SMILES (Canonical) CC(=O)NC1C(C(C(OC1OC(COCCCCCCCCCCCCCCCCCCO)COC2C(C(C(CO2)O)O)O)CO)O)O
SMILES (Isomeric) CC(=O)NC1C(C(C(OC1OC(COCCCCCCCCCCCCCCCCCCO)COC2C(C(C(CO2)O)O)O)CO)O)O
InChI InChI=1S/C34H65NO13/c1-24(38)35-28-31(42)30(41)27(20-37)48-33(28)47-25(22-45-34-32(43)29(40)26(39)23-46-34)21-44-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-36/h25-34,36-37,39-43H,2-23H2,1H3,(H,35,38)
InChI Key NWEQYVYBPDFRKB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H65NO13
Molecular Weight 695.90 g/mol
Exact Mass 695.44559113 g/mol
Topological Polar Surface Area (TPSA) 217.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 1.02
H-Bond Acceptor 13
H-Bond Donor 8
Rotatable Bonds 27

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[1-(18-hydroxyoctadecoxy)-3-(3,4,5-trihydroxyoxan-2-yl)oxypropan-2-yl]oxyoxan-3-yl]acetamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9625 96.25%
Caco-2 - 0.8681 86.81%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.7240 72.40%
OATP2B1 inhibitior - 0.5673 56.73%
OATP1B1 inhibitior + 0.7602 76.02%
OATP1B3 inhibitior + 0.9360 93.60%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.7750 77.50%
P-glycoprotein inhibitior + 0.6049 60.49%
P-glycoprotein substrate - 0.5787 57.87%
CYP3A4 substrate + 0.6812 68.12%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8759 87.59%
CYP3A4 inhibition - 0.9738 97.38%
CYP2C9 inhibition - 0.9386 93.86%
CYP2C19 inhibition - 0.9142 91.42%
CYP2D6 inhibition - 0.9182 91.82%
CYP1A2 inhibition - 0.9172 91.72%
CYP2C8 inhibition - 0.6337 63.37%
CYP inhibitory promiscuity - 0.9463 94.63%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6910 69.10%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9248 92.48%
Skin irritation - 0.8066 80.66%
Skin corrosion - 0.9532 95.32%
Ames mutagenesis - 0.6554 65.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7544 75.44%
Micronuclear + 0.6400 64.00%
Hepatotoxicity - 0.6690 66.90%
skin sensitisation - 0.8946 89.46%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.5354 53.54%
Acute Oral Toxicity (c) III 0.5275 52.75%
Estrogen receptor binding + 0.7450 74.50%
Androgen receptor binding - 0.5702 57.02%
Thyroid receptor binding - 0.5512 55.12%
Glucocorticoid receptor binding - 0.5310 53.10%
Aromatase binding + 0.6139 61.39%
PPAR gamma + 0.5558 55.58%
Honey bee toxicity - 0.8196 81.96%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6090 60.90%
Fish aquatic toxicity - 0.8936 89.36%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.02% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 97.38% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.94% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.42% 99.17%
CHEMBL2581 P07339 Cathepsin D 94.63% 98.95%
CHEMBL5255 O00206 Toll-like receptor 4 91.85% 92.50%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 90.35% 97.29%
CHEMBL3401 O75469 Pregnane X receptor 88.98% 94.73%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 88.41% 95.83%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.17% 94.33%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 87.27% 98.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.32% 97.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.53% 96.21%
CHEMBL226 P30542 Adenosine A1 receptor 84.30% 95.93%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.03% 91.24%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.37% 96.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.92% 95.89%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 82.87% 95.17%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 82.84% 80.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.26% 93.56%
CHEMBL340 P08684 Cytochrome P450 3A4 82.22% 91.19%
CHEMBL3437 Q16853 Amine oxidase, copper containing 81.22% 94.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.05% 97.25%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 81.03% 89.67%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.78% 95.50%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.18% 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.
Senna spectabilis

Cross-Links

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PubChem 73838033
LOTUS LTS0097657
wikiData Q104991519