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Obetaamycin

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 4361b216-a21b-48ab-bed5-935db8a65799
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name (1S,3S,6'R,7S,15R,16R,17S,18R,19R,20S,21R,22E,26S,28R,30R)-17-[(2S,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-3,15,16,18,20,21-hexahydroxy-6'-[(2R)-2-hydroxybutyl]-5,5,15,19,21,30-hexamethylspiro[4,25,29-trioxatricyclo[24.3.1.03,7]triaconta-8,22-diene-28,2'-oxane]-24-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C49H85NO14/c1-11-34(51)26-35-19-17-24-48(62-35)28-37-30(2)38(63-48)29-49(58)33(27-45(5,6)64-49)18-15-13-12-14-16-23-46(7,56)44(55)42(61-40-21-20-36(50(9)10)32(4)59-40)41(53)31(3)43(54)47(8,57)25-22-39(52)60-37/h15,18,22,25,30-38,40-44,51,53-58H,11-14,16-17,19-21,23-24,26-29H2,1-10H3/b18-15?,25-22+/t30-,31+,32-,33+,34+,35+,36-,37-,38-,40-,41+,42-,43-,44+,46+,47+,48+,49-/m0/s1
InChI Key XGECDDPXIKFBTE-XZOPBUQZSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C49H85NO14
Molecular Weight 912.20 g/mol
Exact Mass 911.59700639 g/mol
Topological Polar Surface Area (TPSA) 217.00 Ų
XlogP 4.70
Atomic LogP (AlogP) 4.78
H-Bond Acceptor 15
H-Bond Donor 7
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Obetaamycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6791 67.91%
Caco-2 - 0.8686 86.86%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Lysosomes 0.4594 45.94%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8180 81.80%
OATP1B3 inhibitior + 0.9057 90.57%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9419 94.19%
P-glycoprotein inhibitior + 0.7561 75.61%
P-glycoprotein substrate + 0.7902 79.02%
CYP3A4 substrate + 0.7335 73.35%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8523 85.23%
CYP3A4 inhibition - 0.7622 76.22%
CYP2C9 inhibition - 0.8459 84.59%
CYP2C19 inhibition - 0.8651 86.51%
CYP2D6 inhibition - 0.8787 87.87%
CYP1A2 inhibition - 0.9184 91.84%
CYP2C8 inhibition + 0.6976 69.76%
CYP inhibitory promiscuity - 0.9253 92.53%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5523 55.23%
Eye corrosion - 0.9868 98.68%
Eye irritation - 0.9049 90.49%
Skin irritation - 0.7332 73.32%
Skin corrosion - 0.9109 91.09%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6944 69.44%
Micronuclear + 0.5400 54.00%
Hepatotoxicity + 0.6899 68.99%
skin sensitisation - 0.8603 86.03%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8276 82.76%
Acute Oral Toxicity (c) III 0.5411 54.11%
Estrogen receptor binding + 0.7924 79.24%
Androgen receptor binding + 0.7142 71.42%
Thyroid receptor binding + 0.5770 57.70%
Glucocorticoid receptor binding + 0.7772 77.72%
Aromatase binding + 0.5499 54.99%
PPAR gamma + 0.8016 80.16%
Honey bee toxicity - 0.6665 66.65%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6532 65.32%
Fish aquatic toxicity + 0.8884 88.84%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.22% 97.25%
CHEMBL204 P00734 Thrombin 97.60% 96.01%
CHEMBL218 P21554 Cannabinoid CB1 receptor 95.44% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.56% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.44% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.33% 96.09%
CHEMBL2581 P07339 Cathepsin D 93.95% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.08% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.83% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.55% 95.89%
CHEMBL230 P35354 Cyclooxygenase-2 92.45% 89.63%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.12% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.41% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.27% 86.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.77% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.67% 92.62%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.58% 91.24%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 88.53% 92.88%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.10% 97.14%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 85.85% 92.86%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.70% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.69% 93.03%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.54% 96.21%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.78% 98.75%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 82.47% 83.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.91% 89.34%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.58% 94.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.27% 95.83%

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 139583769
LOTUS LTS0087168
wikiData Q75067273