PlantaeDB Logo
Login Sign-up

Shengjimycin A2beta

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

Top
Internal ID 9ce6bc3e-caef-4e66-82b2-201888885dd7
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] 2-methylpropanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C50H84N2O16/c1-15-38(54)64-37-26-39(55)60-30(5)19-17-16-18-20-36(65-40-22-21-35(51(10)11)31(6)61-40)29(4)25-34(23-24-53)45(46(37)59-14)67-49-43(56)42(52(12)13)44(32(7)63-49)66-41-27-50(9,58)47(33(8)62-41)68-48(57)28(2)3/h16-18,20,24,28-37,40-47,49,56,58H,15,19,21-23,25-27H2,1-14H3/b17-16-,20-18-/t29-,30-,31?,32?,33?,34+,35?,36?,37?,40?,41?,42?,43?,44?,45+,46+,47?,49?,50?/m1/s1
InChI Key NOGWVFGUYDEDBV-SCCAOGAHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C50H84N2O16
Molecular Weight 969.20 g/mol
Exact Mass 968.58208460 g/mol
Topological Polar Surface Area (TPSA) 208.00 Ų
XlogP 4.80
Atomic LogP (AlogP) 4.49
H-Bond Acceptor 18
H-Bond Donor 2
Rotatable Bonds 15

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of Shengjimycin A2beta

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7347 73.47%
Caco-2 - 0.8601 86.01%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.9571 95.71%
Subcellular localzation Mitochondria 0.5406 54.06%
OATP2B1 inhibitior - 0.8640 86.40%
OATP1B1 inhibitior + 0.8712 87.12%
OATP1B3 inhibitior + 0.9377 93.77%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9898 98.98%
P-glycoprotein inhibitior + 0.7660 76.60%
P-glycoprotein substrate + 0.8335 83.35%
CYP3A4 substrate + 0.6751 67.51%
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 + 0.7412 74.12%
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 - 0.9062 90.62%
Skin irritation - 0.7556 75.56%
Skin corrosion - 0.9091 90.91%
Ames mutagenesis - 0.6770 67.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7992 79.92%
Micronuclear + 0.6500 65.00%
Hepatotoxicity + 0.6824 68.24%
skin sensitisation - 0.8680 86.80%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.7452 74.52%
Acute Oral Toxicity (c) III 0.6098 60.98%
Estrogen receptor binding + 0.5413 54.13%
Androgen receptor binding + 0.6947 69.47%
Thyroid receptor binding + 0.5784 57.84%
Glucocorticoid receptor binding + 0.7088 70.88%
Aromatase binding - 0.6486 64.86%
PPAR gamma + 0.8099 80.99%
Honey bee toxicity - 0.5302 53.02%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6900 69.00%
Fish aquatic toxicity + 0.7134 71.34%

Targets

Top

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 99.17% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.68% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.34% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.19% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.58% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.38% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 92.77% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.13% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.57% 99.17%
CHEMBL204 P00734 Thrombin 90.49% 96.01%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.48% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.37% 86.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.34% 92.62%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.53% 93.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.27% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 85.83% 90.17%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 85.83% 91.83%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.58% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.52% 95.89%
CHEMBL4015 P41597 C-C chemokine receptor type 2 85.12% 98.57%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.45% 94.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.14% 97.36%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.71% 100.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.33% 97.28%
CHEMBL202 P00374 Dihydrofolate reductase 82.52% 89.92%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.91% 91.24%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.63% 97.14%
CHEMBL2664 P23526 Adenosylhomocysteinase 81.61% 86.67%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.47% 97.33%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 81.37% 95.00%
CHEMBL3891 P07384 Calpain 1 81.10% 93.04%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.68% 96.47%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.13% 92.94%

Plants that contains it

Top
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

Top
PubChem 139587445
LOTUS LTS0219960
wikiData Q77566256