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(2S)-2-acetamido-3-[[(1R,2S,6Z,8S,9S,10S,12R,16S)-9-[(2S,3R,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,10,12-trimethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-6-en-15-yl]sulfanyl]propanoic 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 dfca7e62-5d3d-4f53-9eb5-09e6262a6008
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name (2S)-2-acetamido-3-[[(1R,2S,6Z,8S,9S,10S,12R,16S)-9-[(2S,3R,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,10,12-trimethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-6-en-15-yl]sulfanyl]propanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H70N2O16S/c1-12-30-42(52,19-55-41-37(54-11)36(53-10)32(48)24(6)57-41)38-35(59-38)29(61-18-26(39(50)51)43-25(7)45)17-28(46)21(3)15-22(4)34(20(2)13-14-31(47)58-30)60-40-33(49)27(44(8)9)16-23(5)56-40/h13-14,20-24,26-27,29-30,32-38,40-41,48-49,52H,12,15-19H2,1-11H3,(H,43,45)(H,50,51)/b14-13-/t20-,21+,22-,23?,24+,26+,27-,29?,30?,32+,33+,34+,35+,36+,37+,38+,40-,41+,42-/m0/s1
InChI Key UGQQQUPACCVGRT-AMGPDHSNSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H70N2O16S
Molecular Weight 891.10 g/mol
Exact Mass 890.44460532 g/mol
Topological Polar Surface Area (TPSA) 267.00 Ų
XlogP -1.00
Atomic LogP (AlogP) 1.29
H-Bond Acceptor 17
H-Bond Donor 5
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S)-2-acetamido-3-[[(1R,2S,6Z,8S,9S,10S,12R,16S)-9-[(2S,3R,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,10,12-trimethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-6-en-15-yl]sulfanyl]propanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5453 54.53%
Caco-2 - 0.8724 87.24%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Lysosomes 0.5683 56.83%
OATP2B1 inhibitior - 0.8664 86.64%
OATP1B1 inhibitior + 0.8391 83.91%
OATP1B3 inhibitior + 0.9228 92.28%
MATE1 inhibitior - 0.9646 96.46%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.8028 80.28%
P-glycoprotein inhibitior + 0.7558 75.58%
P-glycoprotein substrate + 0.8279 82.79%
CYP3A4 substrate + 0.7365 73.65%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8673 86.73%
CYP3A4 inhibition - 0.6921 69.21%
CYP2C9 inhibition - 0.8215 82.15%
CYP2C19 inhibition - 0.7904 79.04%
CYP2D6 inhibition - 0.8878 88.78%
CYP1A2 inhibition - 0.8421 84.21%
CYP2C8 inhibition + 0.6222 62.22%
CYP inhibitory promiscuity - 0.9585 95.85%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5476 54.76%
Eye corrosion - 0.9840 98.40%
Eye irritation - 0.9110 91.10%
Skin irritation - 0.7645 76.45%
Skin corrosion - 0.9192 91.92%
Ames mutagenesis - 0.6054 60.54%
Human Ether-a-go-go-Related Gene inhibition - 0.3911 39.11%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.7667 76.67%
skin sensitisation - 0.8414 84.14%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.8841 88.41%
Acute Oral Toxicity (c) III 0.5706 57.06%
Estrogen receptor binding + 0.7564 75.64%
Androgen receptor binding + 0.6850 68.50%
Thyroid receptor binding - 0.4912 49.12%
Glucocorticoid receptor binding + 0.7469 74.69%
Aromatase binding + 0.5729 57.29%
PPAR gamma + 0.8047 80.47%
Honey bee toxicity - 0.5880 58.80%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9208 92.08%

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 98.85% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.77% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.23% 91.11%
CHEMBL340 P08684 Cytochrome P450 3A4 94.97% 91.19%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.36% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.47% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 92.15% 90.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.72% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.91% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.06% 89.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.39% 94.33%
CHEMBL5028 O14672 ADAM10 85.19% 97.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.01% 93.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.98% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.53% 96.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.41% 97.14%
CHEMBL255 P29275 Adenosine A2b receptor 82.19% 98.59%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.79% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.47% 90.08%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.33% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.20% 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 101613798
LOTUS LTS0249619
wikiData Q105272508