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10-[(2S,3S,4S,5S,6R)-4-amino-5-hydroxy-6-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,7,11-triethyl-azacyclotetradecan-2-one

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 faeefe5f-de2c-45e5-a79d-8eddbc3d0259
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name 10-[(2S,3S,4S,5S,6R)-4-amino-5-hydroxy-6-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,7,11-triethyl-azacyclotetradecan-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H58N2O10/c1-5-18-10-8-11-20(7-3)29(39)33-15-9-12-19(6-2)21(14-13-18)41-31-28(23(32)24(35)17(4)40-31)43-30-27(38)26(37)25(36)22(16-34)42-30/h17-28,30-31,34-38H,5-16,32H2,1-4H3,(H,33,39)/t17-,18?,19?,20?,21?,22-,23+,24-,25-,26+,27-,28+,30-,31-/m1/s1
InChI Key VSINHLXABDCMGP-TZAZQOALSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C31H58N2O10
Molecular Weight 618.80 g/mol
Exact Mass 618.40914605 g/mol
Topological Polar Surface Area (TPSA) 193.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 0.93
H-Bond Acceptor 11
H-Bond Donor 7
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10-[(2S,3S,4S,5S,6R)-4-amino-5-hydroxy-6-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,7,11-triethyl-azacyclotetradecan-2-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8241 82.41%
Caco-2 - 0.8602 86.02%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.9000 90.00%
Subcellular localzation Mitochondria 0.4736 47.36%
OATP2B1 inhibitior - 0.7153 71.53%
OATP1B1 inhibitior + 0.8723 87.23%
OATP1B3 inhibitior + 0.9268 92.68%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.8468 84.68%
P-glycoprotein inhibitior - 0.5000 50.00%
P-glycoprotein substrate + 0.5598 55.98%
CYP3A4 substrate + 0.6511 65.11%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8488 84.88%
CYP3A4 inhibition - 0.8647 86.47%
CYP2C9 inhibition - 0.9496 94.96%
CYP2C19 inhibition - 0.9267 92.67%
CYP2D6 inhibition - 0.8861 88.61%
CYP1A2 inhibition - 0.9397 93.97%
CYP2C8 inhibition + 0.4923 49.23%
CYP inhibitory promiscuity - 0.8913 89.13%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6563 65.63%
Eye corrosion - 0.9875 98.75%
Eye irritation - 0.9401 94.01%
Skin irritation - 0.7684 76.84%
Skin corrosion - 0.9402 94.02%
Ames mutagenesis - 0.6454 64.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7922 79.22%
Micronuclear + 0.7800 78.00%
Hepatotoxicity - 0.5447 54.47%
skin sensitisation - 0.8773 87.73%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.6099 60.99%
Acute Oral Toxicity (c) III 0.6676 66.76%
Estrogen receptor binding + 0.6504 65.04%
Androgen receptor binding + 0.5734 57.34%
Thyroid receptor binding - 0.5871 58.71%
Glucocorticoid receptor binding + 0.5779 57.79%
Aromatase binding + 0.6973 69.73%
PPAR gamma + 0.5306 53.06%
Honey bee toxicity - 0.7301 73.01%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6250 62.50%
Fish aquatic toxicity - 0.7744 77.44%

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
CHEMBL3137262 O60341 LSD1/CoREST complex 98.74% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 98.16% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.72% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.65% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.06% 91.11%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 93.17% 96.21%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.57% 97.25%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 91.44% 93.04%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.80% 92.94%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.48% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.19% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.18% 94.00%
CHEMBL5255 O00206 Toll-like receptor 4 84.11% 92.50%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.67% 95.83%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.47% 95.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.03% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.04% 94.33%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 80.90% 92.78%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.81% 100.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.72% 86.92%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.24% 91.03%

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 139583304
LOTUS LTS0148380
wikiData Q105292229