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Sch 42282

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 75c850cd-53a2-4bf7-9d0c-ff502b3c3317
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name 10-[(2S,3S,4S,5S,6R)-4-amino-3-[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3,7,11-triethyl-azacyclotetradecan-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H68N2O15/c1-5-19-10-8-11-21(7-3)34(48)39-15-9-12-20(6-2)22(14-13-19)50-37-33(25(38)26(42)18(4)49-37)54-36-31(47)29(45)32(24(17-41)52-36)53-35-30(46)28(44)27(43)23(16-40)51-35/h18-33,35-37,40-47H,5-17,38H2,1-4H3,(H,39,48)/t18-,19?,20?,21?,22?,23+,24+,25+,26-,27+,28-,29+,30+,31+,32+,33+,35-,36+,37-/m1/s1
InChI Key RIPZNAKDQBCTCM-RFPABOQDSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C37H68N2O15
Molecular Weight 780.90 g/mol
Exact Mass 780.46196947 g/mol
Topological Polar Surface Area (TPSA) 272.00 Ų
XlogP -0.20
Atomic LogP (AlogP) -1.25
H-Bond Acceptor 16
H-Bond Donor 10
Rotatable Bonds 11

Synonyms

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10-((2S,3S,4S,5S,6R)-4-amino-3-((2S,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-((2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl)oxy-3,7,11-triethyl-azacyclotetradecan-2-one
10-[(2S,3S,4S,5S,6R)-4-amino-3-[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3,7,11-triethyl-azacyclotetradecan-2-one
RefChem:181744
Sch-42282
209976-93-2
CHEBI:203635

2D Structure

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2D Structure of Sch 42282

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 - 0.8739 87.39%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.9000 90.00%
Subcellular localzation Mitochondria 0.4736 47.36%
OATP2B1 inhibitior - 0.7261 72.61%
OATP1B1 inhibitior + 0.8685 86.85%
OATP1B3 inhibitior + 0.9268 92.68%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.6589 65.89%
P-glycoprotein inhibitior + 0.6420 64.20%
P-glycoprotein substrate + 0.5909 59.09%
CYP3A4 substrate + 0.6636 66.36%
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 + 0.5403 54.03%
CYP inhibitory promiscuity - 0.8913 89.13%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6563 65.63%
Eye corrosion - 0.9875 98.75%
Eye irritation - 0.9201 92.01%
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 + 0.7276 72.76%
Micronuclear + 0.7800 78.00%
Hepatotoxicity - 0.6125 61.25%
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 - 0.7390 73.90%
Acute Oral Toxicity (c) III 0.6676 66.76%
Estrogen receptor binding + 0.7549 75.49%
Androgen receptor binding + 0.6267 62.67%
Thyroid receptor binding - 0.6174 61.74%
Glucocorticoid receptor binding + 0.5974 59.74%
Aromatase binding + 0.6659 66.59%
PPAR gamma + 0.6632 66.32%
Honey bee toxicity - 0.6983 69.83%
Biodegradation - 0.6750 67.50%
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 98.22% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.66% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.65% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.06% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.12% 97.25%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 91.47% 93.04%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 91.27% 96.21%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.39% 92.94%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.48% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.81% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.95% 94.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.43% 96.61%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.37% 95.50%
CHEMBL5255 O00206 Toll-like receptor 4 84.00% 92.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.85% 100.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.78% 95.83%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.69% 85.14%
CHEMBL220 P22303 Acetylcholinesterase 81.21% 94.45%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.04% 94.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.81% 100.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.43% 91.03%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.13% 89.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.00% 86.92%

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 139584972
LOTUS LTS0151204
wikiData Q77379509