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[4-methoxy-5-methyl-2-[(2E,4E,6E)-octa-2,4,6-trien-2-yl]oxan-3-yl] 2-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]acetate

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 49b8d7fe-9c34-49d9-a2d9-670aae5ce69c
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid esters
IUPAC Name [4-methoxy-5-methyl-2-[(2E,4E,6E)-octa-2,4,6-trien-2-yl]oxan-3-yl] 2-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H37NO9/c1-5-6-7-8-9-13(2)21-22(20(30-4)14(3)12-31-21)33-16(26)10-24-23-19(29)18(28)17(27)15(11-25)32-23/h5-9,14-15,17-25,27-29H,10-12H2,1-4H3/b6-5+,8-7+,13-9+/t14?,15-,17+,18-,19-,20?,21?,22?,23+/m0/s1
InChI Key OYYWJRVVYVMXBN-MNVRKEJXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H37NO9
Molecular Weight 471.50 g/mol
Exact Mass 471.24683176 g/mol
Topological Polar Surface Area (TPSA) 147.00 Ų
XlogP 0.80
Atomic LogP (AlogP) -0.58
H-Bond Acceptor 10
H-Bond Donor 5
Rotatable Bonds 9

Synonyms

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141363-92-0
[4-methoxy-5-methyl-2-[(2E,4E,6E)-octa-2,4,6-trien-2-yl]oxan-3-yl] 2-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]acetate
Glycine, N-beta-D-glucopyranosyl-, tetrahydro-4-methoxy-5-methyl-2-(1-methyl-1,3,5-heptatrienyl)-2H-pyran-3-yl ester, (2S-(2alpha(1E,3E,5E),3beta,4alpha,5alpha))-

2D Structure

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2D Structure of [4-methoxy-5-methyl-2-[(2E,4E,6E)-octa-2,4,6-trien-2-yl]oxan-3-yl] 2-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9512 95.12%
Caco-2 - 0.7462 74.62%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5659 56.59%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7962 79.62%
OATP1B3 inhibitior + 0.9397 93.97%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.8741 87.41%
P-glycoprotein inhibitior - 0.5224 52.24%
P-glycoprotein substrate + 0.5239 52.39%
CYP3A4 substrate + 0.6567 65.67%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8892 88.92%
CYP3A4 inhibition - 0.9464 94.64%
CYP2C9 inhibition - 0.8615 86.15%
CYP2C19 inhibition - 0.8780 87.80%
CYP2D6 inhibition - 0.8981 89.81%
CYP1A2 inhibition - 0.9175 91.75%
CYP2C8 inhibition - 0.6102 61.02%
CYP inhibitory promiscuity - 0.8070 80.70%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5988 59.88%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.9746 97.46%
Skin irritation - 0.7948 79.48%
Skin corrosion - 0.9418 94.18%
Ames mutagenesis + 0.5346 53.46%
Human Ether-a-go-go-Related Gene inhibition + 0.6546 65.46%
Micronuclear + 0.6500 65.00%
Hepatotoxicity - 0.7032 70.32%
skin sensitisation - 0.8578 85.78%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.7013 70.13%
Acute Oral Toxicity (c) III 0.6478 64.78%
Estrogen receptor binding + 0.7143 71.43%
Androgen receptor binding - 0.5067 50.67%
Thyroid receptor binding + 0.5385 53.85%
Glucocorticoid receptor binding + 0.5738 57.38%
Aromatase binding + 0.6000 60.00%
PPAR gamma + 0.5800 58.00%
Honey bee toxicity - 0.6898 68.98%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.7500 75.00%
Fish aquatic toxicity - 0.7472 74.72%

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
CHEMBL4040 P28482 MAP kinase ERK2 100.00% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.45% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.49% 91.11%
CHEMBL2581 P07339 Cathepsin D 91.75% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.00% 99.17%
CHEMBL340 P08684 Cytochrome P450 3A4 90.36% 91.19%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.07% 94.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.86% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 85.33% 94.73%
CHEMBL5255 O00206 Toll-like receptor 4 85.29% 92.50%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 85.13% 98.75%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 84.63% 97.47%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 84.36% 89.34%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.96% 89.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.52% 91.24%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.16% 96.95%
CHEMBL5028 O14672 ADAM10 80.37% 97.50%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.35% 89.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.03% 95.50%

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.
There are no matching plants.

Cross-Links

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PubChem 6439437
LOTUS LTS0241243
wikiData Q105203618