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[1-[(2S,3R,4R,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]-3-hexadecanoyloxypropan-2-yl] icosanoate

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 d2114964-06b8-417b-9da5-c500c57ba240
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds
IUPAC Name [1-[(2S,3R,4R,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]-3-hexadecanoyloxypropan-2-yl] icosanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H87NO8/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-42(48)53-38(35-39-43(49)45(51)44(50)40(36-46)54-39)37-52-41(47)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h38-40,43-45,49-51H,3-37,46H2,1-2H3/t38?,39-,40+,43-,44+,45+/m0/s1
InChI Key UUYKSIHHLMRCBR-RIOORVERSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C45H87NO8
Molecular Weight 770.20 g/mol
Exact Mass 769.64316873 g/mol
Topological Polar Surface Area (TPSA) 149.00 Ų
XlogP 14.80
Atomic LogP (AlogP) 10.16
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 38

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [1-[(2S,3R,4R,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]-3-hexadecanoyloxypropan-2-yl] icosanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9110 91.10%
Caco-2 - 0.8471 84.71%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.6960 69.60%
OATP2B1 inhibitior - 0.5649 56.49%
OATP1B1 inhibitior + 0.8850 88.50%
OATP1B3 inhibitior + 0.9288 92.88%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8480 84.80%
P-glycoprotein inhibitior + 0.6673 66.73%
P-glycoprotein substrate - 0.6658 66.58%
CYP3A4 substrate + 0.5553 55.53%
CYP2C9 substrate - 0.8038 80.38%
CYP2D6 substrate - 0.7997 79.97%
CYP3A4 inhibition - 0.7770 77.70%
CYP2C9 inhibition - 0.9008 90.08%
CYP2C19 inhibition - 0.8080 80.80%
CYP2D6 inhibition - 0.8671 86.71%
CYP1A2 inhibition - 0.8253 82.53%
CYP2C8 inhibition - 0.7163 71.63%
CYP inhibitory promiscuity - 0.9548 95.48%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6946 69.46%
Eye corrosion - 0.9865 98.65%
Eye irritation - 0.8708 87.08%
Skin irritation - 0.8037 80.37%
Skin corrosion - 0.9400 94.00%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4581 45.81%
Micronuclear - 0.6500 65.00%
Hepatotoxicity - 0.5850 58.50%
skin sensitisation - 0.8808 88.08%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity + 0.5111 51.11%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.5804 58.04%
Acute Oral Toxicity (c) III 0.6616 66.16%
Estrogen receptor binding + 0.7432 74.32%
Androgen receptor binding - 0.7485 74.85%
Thyroid receptor binding - 0.6427 64.27%
Glucocorticoid receptor binding - 0.5872 58.72%
Aromatase binding + 0.5571 55.71%
PPAR gamma + 0.5923 59.23%
Honey bee toxicity - 0.9160 91.60%
Biodegradation - 0.5750 57.50%
Crustacea aquatic toxicity + 0.7500 75.00%
Fish aquatic toxicity - 0.4671 46.71%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.28% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.11% 99.17%
CHEMBL5255 O00206 Toll-like receptor 4 94.51% 92.50%
CHEMBL2581 P07339 Cathepsin D 94.30% 98.95%
CHEMBL299 P17252 Protein kinase C alpha 94.27% 98.03%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 93.53% 95.17%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 93.17% 97.29%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 92.58% 96.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.60% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 90.53% 90.17%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 89.19% 85.94%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.35% 93.56%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.54% 97.21%
CHEMBL2996 Q05655 Protein kinase C delta 86.27% 97.79%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.17% 100.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 86.01% 83.00%
CHEMBL3401 O75469 Pregnane X receptor 85.79% 94.73%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.44% 100.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 84.36% 92.86%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 83.12% 95.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.62% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.75% 97.25%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.38% 82.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.37% 94.33%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 80.93% 92.08%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 80.78% 80.33%

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.
Rourea minor

Cross-Links

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PubChem 101402537
LOTUS LTS0143766
wikiData Q105279669