PlantaeDB Logo
Login Sign-up

Maduramicin alpha

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 1b250c22-6a82-4ff3-b485-1f89f9874993
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name 2-[(2R,3S,4S,5R,6S)-6-[(1R)-1-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-[(2R,3S,5R)-3-[(2R,4S,5S,6S)-4,5-dimethoxy-6-methyloxan-2-yl]oxy-5-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]ethyl]-2-hydroxy-4,5-dimethoxy-3-methyloxan-2-yl]acetic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H80O17/c1-23-18-24(2)45(9,51)61-36(23)31-19-32(58-35-20-30(53-10)40(55-12)28(6)57-35)42(59-31)44(8)15-14-33(60-44)43(7)16-17-46(64-43)21-29(48)25(3)37(62-46)26(4)38-41(56-13)39(54-11)27(5)47(52,63-38)22-34(49)50/h23-33,35-42,48,51-52H,14-22H2,1-13H3,(H,49,50)/t23-,24+,25+,26+,27-,28-,29-,30-,31+,32-,33+,35+,36-,37-,38-,39-,40-,41-,42+,43-,44-,45-,46+,47+/m0/s1
InChI Key RWVUEZAROXKXRT-VQLSFVLHSA-N
Popularity 18 references in papers

Physical and Chemical Properties

Top
Molecular Formula C47H80O17
Molecular Weight 917.10 g/mol
Exact Mass 916.53955108 g/mol
Topological Polar Surface Area (TPSA) 209.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 4.32
H-Bond Acceptor 16
H-Bond Donor 4
Rotatable Bonds 13

Synonyms

Top
Maduramicin acid
79356-08-4
X 14868A
Cygro
6S6GVE3CIQ
2-[(2R,3S,4S,5R,6S)-6-[(1R)-1-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-[(2R,3S,5R)-3-[(2R,4S,5S,6S)-4,5-dimethoxy-6-methyloxan-2-yl]oxy-5-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]ethyl]-2-hydroxy-4,5-dimethoxy-3-methyloxan-2-yl]acetic acid
Maduramicin alpha
UNII-6S6GVE3CIQ
CL-273703
CL 273,703
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top
2D Structure of Maduramicin alpha

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7993 79.93%
Caco-2 - 0.8714 87.14%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7334 73.34%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8605 86.05%
OATP1B3 inhibitior + 0.8136 81.36%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.7982 79.82%
P-glycoprotein inhibitior + 0.7703 77.03%
P-glycoprotein substrate + 0.8140 81.40%
CYP3A4 substrate + 0.7374 73.74%
CYP2C9 substrate - 0.8018 80.18%
CYP2D6 substrate - 0.8807 88.07%
CYP3A4 inhibition - 0.8595 85.95%
CYP2C9 inhibition - 0.8561 85.61%
CYP2C19 inhibition - 0.8986 89.86%
CYP2D6 inhibition - 0.9443 94.43%
CYP1A2 inhibition - 0.9383 93.83%
CYP2C8 inhibition + 0.6450 64.50%
CYP inhibitory promiscuity - 0.9304 93.04%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6269 62.69%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9049 90.49%
Skin irritation - 0.6007 60.07%
Skin corrosion - 0.9239 92.39%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6619 66.19%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.5801 58.01%
skin sensitisation - 0.9119 91.19%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.8999 89.99%
Acute Oral Toxicity (c) I 0.6882 68.82%
Estrogen receptor binding + 0.7431 74.31%
Androgen receptor binding + 0.7215 72.15%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.8970 89.70%
Aromatase binding + 0.6385 63.85%
PPAR gamma + 0.7719 77.19%
Honey bee toxicity - 0.6653 66.53%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.5555 55.55%
Fish aquatic toxicity + 0.8561 85.61%

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 99.44% 96.09%
CHEMBL204 P00734 Thrombin 98.70% 96.01%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.66% 85.14%
CHEMBL221 P23219 Cyclooxygenase-1 97.30% 90.17%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 95.55% 96.77%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.64% 94.45%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 92.09% 96.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.63% 97.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.49% 97.25%
CHEMBL340 P08684 Cytochrome P450 3A4 90.35% 91.19%
CHEMBL3922 P50579 Methionine aminopeptidase 2 89.67% 97.28%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.96% 91.11%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.92% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.34% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.72% 92.62%
CHEMBL2581 P07339 Cathepsin D 86.16% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.09% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.98% 99.23%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.33% 89.50%
CHEMBL5255 O00206 Toll-like receptor 4 83.86% 92.50%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.28% 91.03%
CHEMBL4073 P09237 Matrix metalloproteinase 7 81.12% 97.56%
CHEMBL1871 P10275 Androgen Receptor 80.93% 96.43%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.75% 95.50%
CHEMBL3024 P53350 Serine/threonine-protein kinase PLK1 80.56% 97.43%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.51% 86.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.51% 93.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 80.00% 85.31%

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 196129
LOTUS LTS0126025
wikiData Q6728839