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5-[6-(acetyloxymethyl)-3,5-dihydroxy-4-[5-hydroxy-4-methoxy-6-methyl-5-[1-(2-methylbutanoyloxy)ethyl]oxan-2-yl]oxyoxan-2-yl]-2-amino-4-hydroxy-3,6-dioxocyclohexene-1-carboxylic acid

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 8c056279-5ed7-4dd4-9995-2582bf3f8fbd
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name 5-[6-(acetyloxymethyl)-3,5-dihydroxy-4-[5-hydroxy-4-methoxy-6-methyl-5-[1-(2-methylbutanoyloxy)ethyl]oxan-2-yl]oxyoxan-2-yl]-2-amino-4-hydroxy-3,6-dioxocyclohexene-1-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H43NO16/c1-7-10(2)28(39)44-12(4)29(40)11(3)43-16(8-15(29)41-6)46-26-20(32)14(9-42-13(5)31)45-25(24(26)36)18-21(33)17(27(37)38)19(30)23(35)22(18)34/h10-12,14-16,18,20,22,24-26,32,34,36,40H,7-9,30H2,1-6H3,(H,37,38)
InChI Key LZMARRSECWMIMY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H43NO16
Molecular Weight 661.60 g/mol
Exact Mass 661.25818428 g/mol
Topological Polar Surface Area (TPSA) 268.00 Ų
XlogP -0.70
Atomic LogP (AlogP) -2.29
H-Bond Acceptor 16
H-Bond Donor 6
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-[6-(acetyloxymethyl)-3,5-dihydroxy-4-[5-hydroxy-4-methoxy-6-methyl-5-[1-(2-methylbutanoyloxy)ethyl]oxan-2-yl]oxyoxan-2-yl]-2-amino-4-hydroxy-3,6-dioxocyclohexene-1-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6456 64.56%
Caco-2 - 0.8593 85.93%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.4740 47.40%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8429 84.29%
OATP1B3 inhibitior + 0.9244 92.44%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.6267 62.67%
P-glycoprotein inhibitior + 0.6680 66.80%
P-glycoprotein substrate + 0.7036 70.36%
CYP3A4 substrate + 0.6689 66.89%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8826 88.26%
CYP3A4 inhibition - 0.8854 88.54%
CYP2C9 inhibition - 0.7970 79.70%
CYP2C19 inhibition - 0.7661 76.61%
CYP2D6 inhibition - 0.9198 91.98%
CYP1A2 inhibition - 0.8546 85.46%
CYP2C8 inhibition - 0.5729 57.29%
CYP inhibitory promiscuity - 0.6131 61.31%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5294 52.94%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.9121 91.21%
Skin irritation - 0.7749 77.49%
Skin corrosion - 0.9302 93.02%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5921 59.21%
Micronuclear + 0.6600 66.00%
Hepatotoxicity - 0.5161 51.61%
skin sensitisation - 0.8280 82.80%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.6020 60.20%
Acute Oral Toxicity (c) III 0.6469 64.69%
Estrogen receptor binding + 0.7872 78.72%
Androgen receptor binding + 0.6349 63.49%
Thyroid receptor binding - 0.6029 60.29%
Glucocorticoid receptor binding + 0.7014 70.14%
Aromatase binding + 0.6479 64.79%
PPAR gamma + 0.7245 72.45%
Honey bee toxicity - 0.7321 73.21%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.7267 72.67%

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 98.14% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.95% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.33% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.30% 91.11%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 94.12% 97.21%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 93.60% 96.95%
CHEMBL2581 P07339 Cathepsin D 93.55% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.03% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.31% 94.45%
CHEMBL2413 P32246 C-C chemokine receptor type 1 89.50% 89.50%
CHEMBL221 P23219 Cyclooxygenase-1 89.17% 90.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.97% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 87.94% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.83% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.80% 96.00%
CHEMBL5255 O00206 Toll-like receptor 4 86.72% 92.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.70% 95.50%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 86.17% 92.78%
CHEMBL299 P17252 Protein kinase C alpha 85.84% 98.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.04% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.38% 93.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.37% 96.77%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.96% 86.33%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.15% 94.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.05% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.88% 99.23%

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 125237
LOTUS LTS0050578
wikiData Q82886297