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Maridomycin

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 19535d9e-30b1-4417-a44d-6d1a329f2a1b
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name [(14E)-9-[4-(dimethylamino)-3-hydroxy-5-(4-hydroxy-4,6-dimethyl-5-propanoyloxyoxan-2-yl)oxy-6-methyloxan-2-yl]oxy-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl] propanoate
SMILES (Canonical) CCC(=O)OC1CC(=O)OC(CC2C(O2)C=CC(C(CC(C(C1OC)OC3C(C(C(C(O3)C)OC4CC(C(C(O4)C)OC(=O)CC)(C)O)N(C)C)O)CC=O)C)O)C
SMILES (Isomeric) CCC(=O)OC1CC(=O)OC(CC2C(O2)/C=C/C(C(CC(C(C1OC)OC3C(C(C(C(O3)C)OC4CC(C(C(O4)C)OC(=O)CC)(C)O)N(C)C)O)CC=O)C)O)C
InChI InChI=1S/C41H67NO16/c1-11-30(45)55-29-19-32(47)51-22(4)18-28-27(54-28)14-13-26(44)21(3)17-25(15-16-43)37(38(29)50-10)58-40-35(48)34(42(8)9)36(23(5)53-40)57-33-20-41(7,49)39(24(6)52-33)56-31(46)12-2/h13-14,16,21-29,33-40,44,48-49H,11-12,15,17-20H2,1-10H3/b14-13+
InChI Key FFXJTOKFQATYBI-BUHFOSPRSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C41H67NO16
Molecular Weight 830.00 g/mol
Exact Mass 829.44598505 g/mol
Topological Polar Surface Area (TPSA) 219.00 Ų
XlogP 1.50
Atomic LogP (AlogP) 1.98
H-Bond Acceptor 17
H-Bond Donor 3
Rotatable Bonds 12

Synonyms

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Maridomycin
LS-87912
GTPL10828
FFXJTOKFQATYBI-BUHFOSPRSA-N
AKOS040747137
[(14E)-9-[4-(dimethylamino)-3-hydroxy-5-(4-hydroxy-4,6-dimethyl-5-propanoyloxyoxan-2-yl)oxy-6-methyloxan-2-yl]oxy-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl] propanoate

2D Structure

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2D Structure of Maridomycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7570 75.70%
Caco-2 - 0.8611 86.11%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.9286 92.86%
Subcellular localzation Lysosomes 0.4463 44.63%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8392 83.92%
OATP1B3 inhibitior + 0.9233 92.33%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9702 97.02%
P-glycoprotein inhibitior + 0.7683 76.83%
P-glycoprotein substrate + 0.8099 80.99%
CYP3A4 substrate + 0.6454 64.54%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8729 87.29%
CYP3A4 inhibition - 0.8002 80.02%
CYP2C9 inhibition - 0.8733 87.33%
CYP2C19 inhibition - 0.8707 87.07%
CYP2D6 inhibition - 0.9047 90.47%
CYP1A2 inhibition - 0.8531 85.31%
CYP2C8 inhibition + 0.6768 67.68%
CYP inhibitory promiscuity - 0.9503 95.03%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4814 48.14%
Eye corrosion - 0.9851 98.51%
Eye irritation - 0.9130 91.30%
Skin irritation - 0.7781 77.81%
Skin corrosion - 0.9189 91.89%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7218 72.18%
Micronuclear + 0.6300 63.00%
Hepatotoxicity + 0.7588 75.88%
skin sensitisation - 0.8556 85.56%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.4559 45.59%
Acute Oral Toxicity (c) IV 0.4801 48.01%
Estrogen receptor binding + 0.6333 63.33%
Androgen receptor binding + 0.6460 64.60%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7282 72.82%
Aromatase binding - 0.5174 51.74%
PPAR gamma + 0.7885 78.85%
Honey bee toxicity - 0.5735 57.35%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity + 0.7427 74.27%

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 97.50% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.73% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.54% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.85% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.56% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.53% 95.56%
CHEMBL2581 P07339 Cathepsin D 90.47% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.10% 86.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.74% 97.36%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 85.71% 85.11%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.76% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.57% 97.09%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 83.04% 82.38%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.96% 91.24%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.78% 95.89%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 82.54% 88.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.51% 100.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.76% 97.28%
CHEMBL4208 P20618 Proteasome component C5 81.60% 90.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.28% 89.34%
CHEMBL2996 Q05655 Protein kinase C delta 81.00% 97.79%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.75% 97.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.73% 96.90%
CHEMBL5255 O00206 Toll-like receptor 4 80.27% 92.50%

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 6436045
LOTUS LTS0206710
wikiData Q75065361