PlantaeDB Logo
Login Sign-up

Maridomycin V

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 a396f605-7f24-4ada-abd2-7a93e3183956
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name [(14E)-9-[5-(5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylamino)-3-hydroxy-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)
SMILES (Isomeric)
InChI InChI=1S/C40H65NO16/c1-11-30(45)55-29-18-31(46)50-21(3)17-28-27(54-28)13-12-26(44)20(2)16-25(14-15-42)36(37(29)49-10)57-39-34(47)33(41(8)9)35(22(4)52-39)56-32-19-40(7,48)38(23(5)51-32)53-24(6)43/h12-13,15,20-23,25-29,32-39,44,47-48H,11,14,16-19H2,1-10H3/b13-12+
InChI Key QYRBRIAEWVBXAX-OUKQBFOZSA-N
Popularity 3 references in papers

Physical and Chemical Properties

Top
Molecular Formula C40H65NO16
Molecular Weight 815.90 g/mol
Exact Mass 815.43033499 g/mol
Topological Polar Surface Area (TPSA) 219.00 Ų
XlogP 1.00
Atomic LogP (AlogP) 1.59
H-Bond Acceptor 17
H-Bond Donor 3
Rotatable Bonds 11

Synonyms

Top
Turimycin EP(sub 2)
BRN 1420207
35942-57-5
Leucomycin V, 12,13-dihydro-12,13-epoxy-, 4(sup B)-acetate 3-propanoate, (12S,13S)-
[(14E)-9-[5-(5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylamino)-3-hydroxy-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
((14E)-9-(5-(5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylamino)-3-hydroxy-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
RefChem:155814
Antibiotic B 5050E
CHEBI:225065

2D Structure

Top
2D Structure of Maridomycin V

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7570 75.70%
Caco-2 - 0.8607 86.07%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.9429 94.29%
Subcellular localzation Lysosomes 0.4463 44.63%
OATP2B1 inhibitior - 0.8664 86.64%
OATP1B1 inhibitior + 0.8291 82.91%
OATP1B3 inhibitior + 0.9233 92.33%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9624 96.24%
P-glycoprotein inhibitior + 0.7743 77.43%
P-glycoprotein substrate + 0.8156 81.56%
CYP3A4 substrate + 0.6537 65.37%
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 + 0.6885 68.85%
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 - 0.9152 91.52%
Skin irritation - 0.7781 77.81%
Skin corrosion - 0.9189 91.89%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6890 68.90%
Micronuclear + 0.6300 63.00%
Hepatotoxicity + 0.7463 74.63%
skin sensitisation - 0.8556 85.56%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.5452 54.52%
Acute Oral Toxicity (c) IV 0.4801 48.01%
Estrogen receptor binding + 0.6203 62.03%
Androgen receptor binding + 0.6470 64.70%
Thyroid receptor binding - 0.5181 51.81%
Glucocorticoid receptor binding + 0.6953 69.53%
Aromatase binding - 0.5112 51.12%
PPAR gamma + 0.7816 78.16%
Honey bee toxicity - 0.5630 56.30%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6600 66.00%
Fish aquatic toxicity + 0.7427 74.27%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.72% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.66% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.89% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.72% 97.25%
CHEMBL2581 P07339 Cathepsin D 92.55% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.56% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.93% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.90% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.94% 100.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.56% 97.36%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.46% 96.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.25% 91.24%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.14% 97.28%
CHEMBL2996 Q05655 Protein kinase C delta 83.81% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.51% 95.89%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 82.55% 82.38%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 82.24% 85.11%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.62% 96.90%
CHEMBL340 P08684 Cytochrome P450 3A4 81.00% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.73% 97.09%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 80.11% 88.00%

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 6445462
LOTUS LTS0041931
wikiData Q77624750