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(1R,3S,9R,10S,13R,15E,17E,19E,21E,23R,25S,26R,27S)-23-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,9,27-tetrahydroxy-10,13-dimethyl-7,11-dioxo-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxamide

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 3ae47197-9ada-4cc9-ba56-e3cc86cfa78e
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name (1R,3S,9R,10S,13R,15E,17E,19E,21E,23R,25S,26R,27S)-23-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,9,27-tetrahydroxy-10,13-dimethyl-7,11-dioxo-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H56N2O13/c1-20-12-9-7-5-4-6-8-10-15-25(50-35-32(44)30(37)31(43)22(3)49-35)17-28-29(33(38)45)27(42)19-36(47,51-28)18-24(40)14-11-13-23(39)16-26(41)21(2)34(46)48-20/h4-10,15,20-22,24-32,35,40-44,47H,11-14,16-19,37H2,1-3H3,(H2,38,45)/b5-4+,8-6+,9-7+,15-10+/t20-,21+,22-,24+,25+,26-,27+,28+,29-,30+,31-,32+,35+,36-/m1/s1
InChI Key MBMMWWYWOOAKEF-CBOIKYQUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H56N2O13
Molecular Weight 724.80 g/mol
Exact Mass 724.37823985 g/mol
Topological Polar Surface Area (TPSA) 262.00 Ų
XlogP 0.10
Atomic LogP (AlogP) -0.07
H-Bond Acceptor 14
H-Bond Donor 8
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,3S,9R,10S,13R,15E,17E,19E,21E,23R,25S,26R,27S)-23-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,9,27-tetrahydroxy-10,13-dimethyl-7,11-dioxo-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9135 91.35%
Caco-2 - 0.8749 87.49%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability - 0.8857 88.57%
Subcellular localzation Mitochondria 0.5386 53.86%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8147 81.47%
OATP1B3 inhibitior + 0.9355 93.55%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9322 93.22%
BSEP inhibitior + 0.8094 80.94%
P-glycoprotein inhibitior + 0.6692 66.92%
P-glycoprotein substrate + 0.7191 71.91%
CYP3A4 substrate + 0.7234 72.34%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8580 85.80%
CYP3A4 inhibition - 0.8829 88.29%
CYP2C9 inhibition - 0.9315 93.15%
CYP2C19 inhibition - 0.9001 90.01%
CYP2D6 inhibition - 0.9437 94.37%
CYP1A2 inhibition - 0.9444 94.44%
CYP2C8 inhibition + 0.7850 78.50%
CYP inhibitory promiscuity - 0.9726 97.26%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5747 57.47%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.9279 92.79%
Skin irritation - 0.7551 75.51%
Skin corrosion - 0.9302 93.02%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8274 82.74%
Micronuclear + 0.7200 72.00%
Hepatotoxicity + 0.5660 56.60%
skin sensitisation - 0.8732 87.32%
Respiratory toxicity + 0.9111 91.11%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.6013 60.13%
Acute Oral Toxicity (c) III 0.6781 67.81%
Estrogen receptor binding + 0.8042 80.42%
Androgen receptor binding - 0.5000 50.00%
Thyroid receptor binding + 0.5364 53.64%
Glucocorticoid receptor binding + 0.7532 75.32%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.6919 69.19%
Honey bee toxicity - 0.6600 66.00%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.8403 84.03%

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 99.46% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.81% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.33% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.74% 95.56%
CHEMBL1951 P21397 Monoamine oxidase A 94.22% 91.49%
CHEMBL241 Q14432 Phosphodiesterase 3A 94.07% 92.94%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.09% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.64% 86.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 91.06% 91.07%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.92% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.79% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.68% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.39% 93.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.31% 99.23%
CHEMBL217 P14416 Dopamine D2 receptor 84.16% 95.62%
CHEMBL2581 P07339 Cathepsin D 83.87% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.74% 94.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.59% 100.00%

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 139291956
LOTUS LTS0013737
wikiData Q105160843