PlantaeDB Logo
Login Sign-up

Mathermycin

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 6f73f416-67a5-4773-82c9-6705ade3dc22
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (1S,4S,13S,16S,19R,22S,25S,28S,31S,37S,41R,44R,47S,50S,53R,56R,65S,71R)-44-amino-4,16-dibenzyl-22-[(2S)-butan-2-yl]-31-[(R)-carboxy(hydroxy)methyl]-37-[(1S)-1-hydroxyethyl]-50-(hydroxymethyl)-25,41,47,70,71-pentamethyl-2,5,8,14,17,20,23,26,29,32,35,38,45,48,51,54,57,67-octadecaoxo-42,69,72-trithia-3,6,9,15,18,21,24,27,30,33,36,39,46,49,52,55,58,60,66-nonadecazapentacyclo[38.18.9.319,56.328,53.09,13]triheptacontane-65-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C80H116N20O25S3/c1-9-36(2)56-74(117)86-38(4)64(107)92-52-35-128-41(7)58-77(120)93-51-34-127-42(8)60(78(121)95-56)96-67(110)48(28-44-21-14-11-15-22-44)89-72(115)53-24-18-26-100(53)55(104)31-84-66(109)47(27-43-19-12-10-13-20-43)88-68(111)49(90-70(51)113)29-82-25-17-16-23-46(79(122)123)87-76(119)59(40(6)126-33-45(81)65(108)85-37(3)63(106)91-50(32-101)69(112)97-58)98-75(118)57(39(5)102)94-54(103)30-83-73(116)61(99-71(52)114)62(105)80(124)125/h10-15,19-22,36-42,45-53,56-62,82,101-102,105H,9,16-18,23-35,81H2,1-8H3,(H,83,116)(H,84,109)(H,85,108)(H,86,117)(H,87,119)(H,88,111)(H,89,115)(H,90,113)(H,91,106)(H,92,107)(H,93,120)(H,94,103)(H,95,121)(H,96,110)(H,97,112)(H,98,118)(H,99,114)(H,122,123)(H,124,125)/t36-,37-,38-,39-,40+,41+,42?,45-,46-,47-,48-,49-,50-,51-,52+,53-,56-,57-,58-,59?,60-,61-,62+/m0/s1
InChI Key DNVMJLMJKLCCOS-KSFQLRDRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C80H116N20O25S3
Molecular Weight 1854.10 g/mol
Exact Mass 1852.7582628 g/mol
Topological Polar Surface Area (TPSA) 764.00 Ų
XlogP -7.20
Atomic LogP (AlogP) -9.54
H-Bond Acceptor 28
H-Bond Donor 24
Rotatable Bonds 11

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of Mathermycin

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6212 62.12%
Caco-2 - 0.8620 86.20%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Lysosomes 0.5183 51.83%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8228 82.28%
OATP1B3 inhibitior + 0.9305 93.05%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9783 97.83%
P-glycoprotein inhibitior + 0.7419 74.19%
P-glycoprotein substrate + 0.8723 87.23%
CYP3A4 substrate + 0.7380 73.80%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8018 80.18%
CYP3A4 inhibition - 0.8079 80.79%
CYP2C9 inhibition - 0.8645 86.45%
CYP2C19 inhibition - 0.8410 84.10%
CYP2D6 inhibition - 0.8602 86.02%
CYP1A2 inhibition - 0.9286 92.86%
CYP2C8 inhibition + 0.7875 78.75%
CYP inhibitory promiscuity - 0.9562 95.62%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.6125 61.25%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.8955 89.55%
Skin irritation - 0.7671 76.71%
Skin corrosion - 0.9277 92.77%
Ames mutagenesis - 0.6208 62.08%
Human Ether-a-go-go-Related Gene inhibition + 0.7022 70.22%
Micronuclear + 0.8000 80.00%
Hepatotoxicity - 0.6071 60.71%
skin sensitisation - 0.8676 86.76%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.7249 72.49%
Acute Oral Toxicity (c) III 0.5744 57.44%
Estrogen receptor binding + 0.5512 55.12%
Androgen receptor binding + 0.7394 73.94%
Thyroid receptor binding + 0.7377 73.77%
Glucocorticoid receptor binding + 0.8181 81.81%
Aromatase binding + 0.7872 78.72%
PPAR gamma + 0.7608 76.08%
Honey bee toxicity - 0.6653 66.53%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.9317 93.17%

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
CHEMBL2581 P07339 Cathepsin D 99.68% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.33% 96.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 97.75% 97.64%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.55% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 97.37% 90.17%
CHEMBL4071 P08311 Cathepsin G 96.80% 94.64%
CHEMBL4040 P28482 MAP kinase ERK2 95.76% 83.82%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 94.07% 91.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 93.22% 97.14%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 92.77% 93.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.97% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.76% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.58% 95.56%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 91.57% 97.33%
CHEMBL3384 Q16512 Protein kinase N1 90.80% 80.71%
CHEMBL228 P31645 Serotonin transporter 90.15% 95.51%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.68% 97.25%
CHEMBL2443 P49862 Kallikrein 7 88.40% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.55% 85.14%
CHEMBL5203 P33316 dUTP pyrophosphatase 86.29% 99.18%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.96% 93.03%
CHEMBL4208 P20618 Proteasome component C5 85.94% 90.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.23% 90.71%
CHEMBL2535 P11166 Glucose transporter 84.54% 98.75%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.12% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.84% 86.33%
CHEMBL1902 P62942 FK506-binding protein 1A 83.76% 97.05%
CHEMBL4461 Q9NTG7 NAD-dependent deacetylase sirtuin 3 83.73% 94.36%
CHEMBL4447 Q9Y337 Kallikrein 5 83.54% 87.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.48% 96.47%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.64% 96.61%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.27% 99.23%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.06% 90.08%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.64% 100.00%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 80.45% 99.09%

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 146684609
LOTUS LTS0271485
wikiData Q104985745