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1'-Demethylclindamycin

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 1b3c4196-adb2-4654-b33d-f96f931b53af
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Thioglycosides
IUPAC Name (2S,4R)-N-[2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-propylpyrrolidine-2-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C17H31ClN2O5S/c1-4-5-9-6-10(19-7-9)16(24)20-11(8(2)18)15-13(22)12(21)14(23)17(25-15)26-3/h8-15,17,19,21-23H,4-7H2,1-3H3,(H,20,24)/t8?,9-,10+,11?,12+,13-,14-,15-,17-/m1/s1
InChI Key HDBHHHCDEYATPY-KSOBAXNASA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C17H31ClN2O5S
Molecular Weight 411.00 g/mol
Exact Mass 410.1642210 g/mol
Topological Polar Surface Area (TPSA) 136.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 0.05
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 7

Synonyms

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(2S,4R)-N-((1S,2S)-2-Chloro-1-((2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(methylsulfanyl)oxan-2-yl)propyl)-4-propylpyrrolidine-2-carboximidate
(2S,4R)-N-((1S,2S)-2-Chloro-1-((2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(methylsulphanyl)oxan-2-yl)propyl)-4-propylpyrrolidine-2-carboximidate
(2S,4R)-N-((1S,2S)-2-Chloro-1-((2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(methylsulphanyl)oxan-2-yl)propyl)-4-propylpyrrolidine-2-carboximidic acid
(2S,4R)-N-[(1S,2S)-2-Chloro-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(methylsulfanyl)oxan-2-yl]propyl]-4-propylpyrrolidine-2-carboximidate
(2S,4R)-N-[(1S,2S)-2-Chloro-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(methylsulphanyl)oxan-2-yl]propyl]-4-propylpyrrolidine-2-carboximidate
(2S,4R)-N-[(1S,2S)-2-Chloro-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(methylsulphanyl)oxan-2-yl]propyl]-4-propylpyrrolidine-2-carboximidic acid
RefChem:70664
SCHEMBL29564338
CHEBI:216042
(2S,4R)-N-[2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulanyloxan-2-yl]propyl]-4-propylpyrrolidine-2-carboxamide

2D Structure

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2D Structure of 1'-Demethylclindamycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5150 51.50%
Caco-2 - 0.8326 83.26%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability + 0.7286 72.86%
Subcellular localzation Mitochondria 0.5058 50.58%
OATP2B1 inhibitior - 0.8544 85.44%
OATP1B1 inhibitior + 0.9079 90.79%
OATP1B3 inhibitior + 0.9394 93.94%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.9285 92.85%
P-glycoprotein inhibitior - 0.8117 81.17%
P-glycoprotein substrate + 0.7703 77.03%
CYP3A4 substrate + 0.6746 67.46%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8188 81.88%
CYP3A4 inhibition - 0.8808 88.08%
CYP2C9 inhibition - 0.7966 79.66%
CYP2C19 inhibition - 0.8038 80.38%
CYP2D6 inhibition - 0.8765 87.65%
CYP1A2 inhibition - 0.7943 79.43%
CYP2C8 inhibition - 0.9075 90.75%
CYP inhibitory promiscuity - 0.8337 83.37%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.5928 59.28%
Eye corrosion - 0.9855 98.55%
Eye irritation - 0.9927 99.27%
Skin irritation - 0.7552 75.52%
Skin corrosion - 0.9111 91.11%
Ames mutagenesis - 0.5037 50.37%
Human Ether-a-go-go-Related Gene inhibition - 0.7116 71.16%
Micronuclear + 0.6600 66.00%
Hepatotoxicity + 0.6680 66.80%
skin sensitisation - 0.8330 83.30%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity + 0.6931 69.31%
Acute Oral Toxicity (c) III 0.6764 67.64%
Estrogen receptor binding + 0.6292 62.92%
Androgen receptor binding - 0.7929 79.29%
Thyroid receptor binding + 0.6605 66.05%
Glucocorticoid receptor binding - 0.6942 69.42%
Aromatase binding + 0.6580 65.80%
PPAR gamma - 0.5633 56.33%
Honey bee toxicity - 0.7236 72.36%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.7700 77.00%
Fish aquatic toxicity - 0.6997 69.97%

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
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 99.18% 97.21%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.57% 96.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 98.08% 96.95%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 98.00% 92.29%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.93% 94.45%
CHEMBL4040 P28482 MAP kinase ERK2 95.65% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.84% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 93.78% 90.17%
CHEMBL2581 P07339 Cathepsin D 93.61% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.49% 97.25%
CHEMBL255 P29275 Adenosine A2b receptor 92.43% 98.59%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 92.14% 95.71%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 90.24% 89.34%
CHEMBL4073 P09237 Matrix metalloproteinase 7 89.85% 97.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.01% 97.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.54% 96.47%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.08% 96.61%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.41% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.95% 93.56%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.34% 89.50%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 86.19% 98.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.64% 97.14%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.45% 90.71%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 85.36% 95.58%
CHEMBL321 P14780 Matrix metalloproteinase 9 84.87% 92.12%
CHEMBL340 P08684 Cytochrome P450 3A4 84.84% 91.19%
CHEMBL256 P0DMS8 Adenosine A3 receptor 84.78% 95.93%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.73% 100.00%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 84.41% 87.16%
CHEMBL299 P17252 Protein kinase C alpha 84.41% 98.03%
CHEMBL2179 P04062 Beta-glucocerebrosidase 84.24% 85.31%
CHEMBL2094135 Q96BI3 Gamma-secretase 84.05% 98.05%
CHEMBL4588 P22894 Matrix metalloproteinase 8 83.66% 94.66%
CHEMBL5255 O00206 Toll-like receptor 4 82.95% 92.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.33% 96.77%
CHEMBL3401 O75469 Pregnane X receptor 82.07% 94.73%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 81.57% 88.84%
CHEMBL226 P30542 Adenosine A1 receptor 80.29% 95.93%
CHEMBL332 P03956 Matrix metalloproteinase-1 80.00% 94.50%

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 10093016
LOTUS LTS0100238
wikiData Q77563706