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Shengjimycin B1

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 f89a3bf9-449c-4843-8adc-3e21c327a5f2
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name [6-[6-[[(4R,5S,6S,7R,9R,11Z,13Z,16R)-4-acetyloxy-10-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate
SMILES (Canonical) CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)OC(=O)C)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C)OC4CCC(C(O4)C)N(C)C
SMILES (Isomeric) C[C@@H]1C/C=C\C=C/C([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)OC(=O)C)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C)OC4CCC(C(O4)C)N(C)C
InChI InChI=1S/C50H84N2O16/c1-28(2)24-39(55)66-48-33(7)62-42(27-50(48,9)58)67-45-32(6)63-49(44(57)43(45)52(12)13)68-46-35(22-23-53)25-29(3)37(65-41-21-20-36(51(10)11)31(5)61-41)19-17-15-16-18-30(4)60-40(56)26-38(47(46)59-14)64-34(8)54/h15-17,19,23,28-33,35-38,41-49,57-58H,18,20-22,24-27H2,1-14H3/b16-15-,19-17-/t29-,30-,31?,32?,33?,35+,36?,37?,38-,41?,42?,43?,44?,45?,46+,47+,48?,49?,50?/m1/s1
InChI Key PNMQDIDLWTXQLZ-OHUJYNSYSA-N
Popularity 1 reference 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 4.50
Atomic LogP (AlogP) 4.49
H-Bond Acceptor 18
H-Bond Donor 2
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Shengjimycin B1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5787 57.87%
Caco-2 - 0.8596 85.96%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.9286 92.86%
Subcellular localzation Mitochondria 0.5998 59.98%
OATP2B1 inhibitior - 0.8641 86.41%
OATP1B1 inhibitior + 0.8729 87.29%
OATP1B3 inhibitior + 0.9452 94.52%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9763 97.63%
P-glycoprotein inhibitior + 0.7629 76.29%
P-glycoprotein substrate + 0.8366 83.66%
CYP3A4 substrate + 0.6432 64.32%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8853 88.53%
CYP3A4 inhibition - 0.8505 85.05%
CYP2C9 inhibition - 0.9107 91.07%
CYP2C19 inhibition - 0.8950 89.50%
CYP2D6 inhibition - 0.9162 91.62%
CYP1A2 inhibition - 0.9281 92.81%
CYP2C8 inhibition + 0.7221 72.21%
CYP inhibitory promiscuity - 0.9753 97.53%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5376 53.76%
Eye corrosion - 0.9855 98.55%
Eye irritation - 0.9055 90.55%
Skin irritation - 0.7522 75.22%
Skin corrosion - 0.9106 91.06%
Ames mutagenesis - 0.6270 62.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7775 77.75%
Micronuclear + 0.6600 66.00%
Hepatotoxicity + 0.7586 75.86%
skin sensitisation - 0.8675 86.75%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.7356 73.56%
Acute Oral Toxicity (c) III 0.4689 46.89%
Estrogen receptor binding - 0.4911 49.11%
Androgen receptor binding + 0.6889 68.89%
Thyroid receptor binding + 0.5774 57.74%
Glucocorticoid receptor binding + 0.6705 67.05%
Aromatase binding - 0.6725 67.25%
PPAR gamma + 0.8053 80.53%
Honey bee toxicity - 0.5346 53.46%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6800 68.00%
Fish aquatic toxicity - 0.3616 36.16%

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 99.40% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.29% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.71% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 94.22% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.00% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.68% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.52% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.11% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.91% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.80% 99.17%
CHEMBL204 P00734 Thrombin 88.89% 96.01%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.76% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.27% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.13% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.04% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.95% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.65% 97.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.24% 91.07%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.64% 97.28%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.40% 94.33%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.31% 91.24%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.37% 92.62%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.29% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.20% 85.14%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.44% 92.94%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.40% 100.00%
CHEMBL4015 P41597 C-C chemokine receptor type 2 80.14% 98.57%

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 139587430
LOTUS LTS0163316
wikiData Q77565817