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GlyTouCan:G44933LV

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 5d934479-eee3-463d-85f8-049c205e8a1e
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name [(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H76N2O15/c1-25-22-31(20-21-48)41(62-44-39(51)38(47(10)11)40(28(4)58-44)61-37-24-45(7,53)43(52)29(5)57-37)42(54-12)34(59-30(6)49)23-35(50)55-26(2)16-14-13-15-17-33(25)60-36-19-18-32(46(8)9)27(3)56-36/h13-15,17,21,25-29,31-34,36-44,51-53H,16,18-20,22-24H2,1-12H3/b14-13+,17-15+/t25-,26-,27+,28-,29+,31+,32+,33+,34-,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-/m1/s1
InChI Key ZPCCSZFPOXBNDL-RSMXASMKSA-N
Popularity 9 references in papers

Physical and Chemical Properties

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Molecular Formula C45H76N2O15
Molecular Weight 885.10 g/mol
Exact Mass 884.52456972 g/mol
Topological Polar Surface Area (TPSA) 201.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 2.90
H-Bond Acceptor 17
H-Bond Donor 3
Rotatable Bonds 12

Synonyms

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Spiramycin II
Foromacidine B
acetylspiramycin
Acetylspiramycinum
Spiramycin 2
Foromacidin B
24916-51-6
[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] acetate
Acetyl Spiramycin
Acetylspiramycin [JAN]
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of GlyTouCan:G44933LV

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4848 48.48%
Caco-2 - 0.8592 85.92%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability - 0.9429 94.29%
Subcellular localzation Mitochondria 0.6117 61.17%
OATP2B1 inhibitior - 0.8661 86.61%
OATP1B1 inhibitior + 0.9057 90.57%
OATP1B3 inhibitior + 0.9480 94.80%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9515 95.15%
P-glycoprotein inhibitior + 0.7601 76.01%
P-glycoprotein substrate + 0.8018 80.18%
CYP3A4 substrate + 0.6722 67.22%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8886 88.86%
CYP3A4 inhibition - 0.8309 83.09%
CYP2C9 inhibition - 0.9071 90.71%
CYP2C19 inhibition - 0.9048 90.48%
CYP2D6 inhibition - 0.9318 93.18%
CYP1A2 inhibition - 0.9366 93.66%
CYP2C8 inhibition + 0.6653 66.53%
CYP inhibitory promiscuity - 0.9865 98.65%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5473 54.73%
Eye corrosion - 0.9857 98.57%
Eye irritation - 0.9112 91.12%
Skin irritation - 0.7578 75.78%
Skin corrosion - 0.9144 91.44%
Ames mutagenesis - 0.6970 69.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7255 72.55%
Micronuclear + 0.6700 67.00%
Hepatotoxicity + 0.6836 68.36%
skin sensitisation - 0.8786 87.86%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.8222 82.22%
Acute Oral Toxicity (c) IV 0.6232 62.32%
Estrogen receptor binding - 0.8282 82.82%
Androgen receptor binding + 0.6683 66.83%
Thyroid receptor binding + 0.5658 56.58%
Glucocorticoid receptor binding + 0.6702 67.02%
Aromatase binding - 0.8515 85.15%
PPAR gamma + 0.7860 78.60%
Honey bee toxicity - 0.5298 52.98%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.7900 79.00%
Fish aquatic toxicity + 0.7025 70.25%

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 99.21% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.56% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.19% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.37% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 93.25% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.58% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.11% 89.00%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 89.67% 91.83%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.42% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.86% 92.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.35% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.88% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.48% 95.89%
CHEMBL204 P00734 Thrombin 87.45% 96.01%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.53% 99.17%
CHEMBL3922 P50579 Methionine aminopeptidase 2 86.28% 97.28%
CHEMBL1902 P62942 FK506-binding protein 1A 83.28% 97.05%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.90% 96.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.70% 91.07%
CHEMBL4208 P20618 Proteasome component C5 82.34% 90.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.23% 94.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.29% 93.56%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 80.99% 98.99%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.46% 92.62%

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 5282173
LOTUS LTS0023850
wikiData Q27114189