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Shengjimycin A2alpha

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 2a378ab3-a0dd-4cf8-a68a-b3a27e4de4a7
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name [6-[4-(dimethylamino)-6-[[(5S,6S,7R,9R,11Z,13Z,16R)-10-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4-propanoyloxy-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] butanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C50H84N2O16/c1-14-19-39(55)66-48-33(7)62-42(28-50(48,8)58)67-45-32(6)63-49(44(57)43(45)52(11)12)68-46-34(24-25-53)26-29(3)36(65-41-23-22-35(51(9)10)31(5)61-41)21-18-16-17-20-30(4)60-40(56)27-37(47(46)59-13)64-38(54)15-2/h16-18,21,25,29-37,41-49,57-58H,14-15,19-20,22-24,26-28H2,1-13H3/b17-16-,21-18-/t29-,30-,31?,32?,33?,34+,35?,36?,37?,41?,42?,43?,44?,45?,46+,47+,48?,49?,50?/m1/s1
InChI Key SAPLLXGAAVMWFI-NWXZHLTRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C50H84N2O16
Molecular Weight 969.20 g/mol
Exact Mass 968.58208460 g/mol
Topological Polar Surface Area (TPSA) 208.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 4.64
H-Bond Acceptor 18
H-Bond Donor 2
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Shengjimycin A2alpha

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7347 73.47%
Caco-2 - 0.8602 86.02%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.9571 95.71%
Subcellular localzation Mitochondria 0.5406 54.06%
OATP2B1 inhibitior - 0.8657 86.57%
OATP1B1 inhibitior + 0.8702 87.02%
OATP1B3 inhibitior + 0.9377 93.77%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9882 98.82%
P-glycoprotein inhibitior + 0.7609 76.09%
P-glycoprotein substrate + 0.8413 84.13%
CYP3A4 substrate + 0.6631 66.31%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8853 88.53%
CYP3A4 inhibition - 0.7614 76.14%
CYP2C9 inhibition - 0.9029 90.29%
CYP2C19 inhibition - 0.8791 87.91%
CYP2D6 inhibition - 0.9082 90.82%
CYP1A2 inhibition - 0.9230 92.30%
CYP2C8 inhibition + 0.7481 74.81%
CYP inhibitory promiscuity - 0.9623 96.23%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5481 54.81%
Eye corrosion - 0.9858 98.58%
Eye irritation - 0.9059 90.59%
Skin irritation - 0.7556 75.56%
Skin corrosion - 0.9091 90.91%
Ames mutagenesis - 0.7470 74.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7919 79.19%
Micronuclear + 0.6500 65.00%
Hepatotoxicity + 0.6513 65.13%
skin sensitisation - 0.8680 86.80%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.7391 73.91%
Acute Oral Toxicity (c) III 0.6098 60.98%
Estrogen receptor binding + 0.6085 60.85%
Androgen receptor binding + 0.6719 67.19%
Thyroid receptor binding + 0.5888 58.88%
Glucocorticoid receptor binding + 0.7069 70.69%
Aromatase binding - 0.6012 60.12%
PPAR gamma + 0.8164 81.64%
Honey bee toxicity - 0.5379 53.79%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.7000 70.00%
Fish aquatic toxicity + 0.7134 71.34%

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 99.28% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.19% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.68% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.01% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.80% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.66% 99.17%
CHEMBL340 P08684 Cytochrome P450 3A4 93.17% 91.19%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.16% 97.25%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.84% 92.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.71% 97.09%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 90.15% 91.83%
CHEMBL221 P23219 Cyclooxygenase-1 89.01% 90.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.46% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.20% 86.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.49% 93.56%
CHEMBL1871 P10275 Androgen Receptor 86.08% 96.43%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.92% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.78% 94.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.67% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.58% 92.62%
CHEMBL5255 O00206 Toll-like receptor 4 85.46% 92.50%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.85% 97.28%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.50% 99.23%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.17% 97.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.09% 96.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.71% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.27% 97.36%
CHEMBL2664 P23526 Adenosylhomocysteinase 80.14% 86.67%

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 139588832
LOTUS LTS0153229
wikiData Q105249032