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Marformycin C

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 1bf2a4ca-3abb-4795-bf1c-119da7315c76
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2S,3R)-2-formamido-N-[(3R,6R,9S,10R,13S,16S,19S,21S)-21-hydroxy-6-[(4-methoxyphenyl)methyl]-10,14-dimethyl-16-(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-3,13-di(propan-2-yl)-11-oxa-1,4,7,14,17,23-hexazabicyclo[17.4.0]tricosan-9-yl]-3-methylpentanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H68N8O11/c1-12-25(8)34(44-21-52)39(56)49-35-26(9)62-43(60)36(24(6)7)50(10)41(58)31(17-22(2)3)47-38(55)32-19-28(53)20-45-51(32)42(59)33(23(4)5)48-37(54)30(46-40(35)57)18-27-13-15-29(61-11)16-14-27/h13-16,21-26,28,30-36,45,53H,12,17-20H2,1-11H3,(H,44,52)(H,46,57)(H,47,55)(H,48,54)(H,49,56)/t25-,26-,28+,30-,31+,32+,33-,34+,35+,36+/m1/s1
InChI Key RXMDKFNPKLMBJB-YJKWTHAISA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C43H68N8O11
Molecular Weight 873.00 g/mol
Exact Mass 872.50075501 g/mol
Topological Polar Surface Area (TPSA) 254.00 Ų
XlogP 3.60
Atomic LogP (AlogP) -0.07
H-Bond Acceptor 12
H-Bond Donor 7
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Marformycin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7434 74.34%
Caco-2 - 0.8600 86.00%
Blood Brain Barrier - 0.9750 97.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Lysosomes 0.4354 43.54%
OATP2B1 inhibitior - 0.5678 56.78%
OATP1B1 inhibitior + 0.8087 80.87%
OATP1B3 inhibitior + 0.9192 91.92%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.7766 77.66%
P-glycoprotein inhibitior + 0.7521 75.21%
P-glycoprotein substrate + 0.8661 86.61%
CYP3A4 substrate + 0.7253 72.53%
CYP2C9 substrate - 0.8032 80.32%
CYP2D6 substrate - 0.7497 74.97%
CYP3A4 inhibition - 0.8894 88.94%
CYP2C9 inhibition - 0.7425 74.25%
CYP2C19 inhibition - 0.7857 78.57%
CYP2D6 inhibition - 0.8799 87.99%
CYP1A2 inhibition - 0.8761 87.61%
CYP2C8 inhibition + 0.7116 71.16%
CYP inhibitory promiscuity - 0.9610 96.10%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.5869 58.69%
Eye corrosion - 0.9845 98.45%
Eye irritation - 0.9105 91.05%
Skin irritation - 0.7869 78.69%
Skin corrosion - 0.9355 93.55%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4193 41.93%
Micronuclear + 0.8400 84.00%
Hepatotoxicity + 0.5906 59.06%
skin sensitisation - 0.8561 85.61%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.7859 78.59%
Acute Oral Toxicity (c) III 0.6443 64.43%
Estrogen receptor binding + 0.8027 80.27%
Androgen receptor binding + 0.7057 70.57%
Thyroid receptor binding + 0.5867 58.67%
Glucocorticoid receptor binding + 0.6843 68.43%
Aromatase binding + 0.6171 61.71%
PPAR gamma + 0.7837 78.37%
Honey bee toxicity - 0.6848 68.48%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.7808 78.08%

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 99.32% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.80% 98.95%
CHEMBL3837 P07711 Cathepsin L 97.23% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.84% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.06% 97.25%
CHEMBL4588 P22894 Matrix metalloproteinase 8 92.20% 94.66%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.91% 97.09%
CHEMBL1949 P62937 Cyclophilin A 91.73% 98.57%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.43% 96.77%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.15% 97.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.25% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.02% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.91% 95.89%
CHEMBL333 P08253 Matrix metalloproteinase-2 88.34% 96.31%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.26% 93.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.62% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.54% 91.11%
CHEMBL4073 P09237 Matrix metalloproteinase 7 87.06% 97.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.12% 85.14%
CHEMBL226 P30542 Adenosine A1 receptor 85.34% 95.93%
CHEMBL4072 P07858 Cathepsin B 84.09% 93.67%
CHEMBL255 P29275 Adenosine A2b receptor 84.03% 98.59%
CHEMBL283 P08254 Matrix metalloproteinase 3 83.91% 97.29%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.81% 91.03%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 82.83% 95.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.30% 95.71%
CHEMBL3891 P07384 Calpain 1 82.02% 93.04%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.53% 94.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.82% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.53% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.34% 89.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.09% 90.08%

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 122203791
LOTUS LTS0194979
wikiData Q104246520