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Methymycin

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 d78c9a7b-a0bf-4f0c-ac8e-a1e51a432c93
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name (3R,4S,5S,7R,9E,11S,12R)-4-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-11-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
SMILES (Canonical) CCC1C(C=CC(=O)C(CC(C(C(C(=O)O1)C)OC2C(C(CC(O2)C)N(C)C)O)C)C)(C)O
SMILES (Isomeric) CC[C@@H]1[C@@](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)C)(C)O
InChI InChI=1S/C25H43NO7/c1-9-20-25(6,30)11-10-19(27)14(2)12-15(3)22(17(5)23(29)32-20)33-24-21(28)18(26(7)8)13-16(4)31-24/h10-11,14-18,20-22,24,28,30H,9,12-13H2,1-8H3/b11-10+/t14-,15+,16-,17-,18+,20-,21-,22+,24+,25+/m1/s1
InChI Key HUKYPYXOBINMND-HYUJHOPRSA-N
Popularity 38 references in papers

Physical and Chemical Properties

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Molecular Formula C25H43NO7
Molecular Weight 469.60 g/mol
Exact Mass 469.30395271 g/mol
Topological Polar Surface Area (TPSA) 106.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 2.31
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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497-72-3
16QGD97DXG
CHEBI:29630
DTXSID801023607
(3R,4S,5S,7R,9E,11S,12R)-4-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-11-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
(3R,4S,5S,7R,9E,11S,12R)-4-((2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl)oxy-12-ethyl-11-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
RefChem:158358
DTXCID301507919
UNII-16QGD97DXG
(3r,4s,5s,7r,9e,11s,12r)-12-Ethyl-11-Hydroxy-3,5,7,11-Tetramethyl-2,8-Dioxooxacyclododec-9-En-4-Yl 3,4,6-Trideoxy-3-(Dimethylamino)-Beta-D-Xylo-Hexopyranoside
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Methymycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8851 88.51%
Caco-2 - 0.7096 70.96%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.4075 40.75%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9104 91.04%
OATP1B3 inhibitior + 0.9373 93.73%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.6823 68.23%
P-glycoprotein inhibitior - 0.4494 44.94%
P-glycoprotein substrate + 0.6346 63.46%
CYP3A4 substrate + 0.6861 68.61%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8597 85.97%
CYP3A4 inhibition - 0.6948 69.48%
CYP2C9 inhibition - 0.8923 89.23%
CYP2C19 inhibition - 0.8732 87.32%
CYP2D6 inhibition - 0.9323 93.23%
CYP1A2 inhibition - 0.8920 89.20%
CYP2C8 inhibition - 0.8950 89.50%
CYP inhibitory promiscuity - 0.9412 94.12%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5231 52.31%
Eye corrosion - 0.9862 98.62%
Eye irritation - 0.9404 94.04%
Skin irritation - 0.7780 77.80%
Skin corrosion - 0.9150 91.50%
Ames mutagenesis - 0.6554 65.54%
Human Ether-a-go-go-Related Gene inhibition - 0.6878 68.78%
Micronuclear + 0.5100 51.00%
Hepatotoxicity + 0.8699 86.99%
skin sensitisation - 0.8977 89.77%
Respiratory toxicity + 0.9111 91.11%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.7182 71.82%
Acute Oral Toxicity (c) III 0.5621 56.21%
Estrogen receptor binding + 0.7807 78.07%
Androgen receptor binding - 0.5161 51.61%
Thyroid receptor binding + 0.5243 52.43%
Glucocorticoid receptor binding + 0.5877 58.77%
Aromatase binding + 0.5547 55.47%
PPAR gamma + 0.7321 73.21%
Honey bee toxicity - 0.6818 68.18%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.6410 64.10%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.74% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.69% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.34% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.45% 96.77%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.95% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.26% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.32% 97.09%
CHEMBL255 P29275 Adenosine A2b receptor 86.76% 98.59%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.69% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.26% 94.00%
CHEMBL4208 P20618 Proteasome component C5 84.76% 90.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.67% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.12% 86.33%
CHEMBL226 P30542 Adenosine A1 receptor 83.03% 95.93%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.22% 95.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.24% 95.89%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.16% 96.21%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 5282034
LOTUS LTS0254246
wikiData Q27110190