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Marformycin F

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 69e8e105-fb68-422e-ad83-90de075a2564
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2S)-2-formamido-N-[(3R,6R,9S,10R,13S,16S,19S)-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-methylbutanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H66N8O10/c1-22(2)19-30-40(56)49(10)35(25(7)8)42(58)60-26(9)34(48-38(54)32(23(3)4)43-21-51)39(55)45-29(20-27-14-16-28(59-11)17-15-27)36(52)47-33(24(5)6)41(57)50-31(37(53)46-30)13-12-18-44-50/h14-17,21-26,29-35,44H,12-13,18-20H2,1-11H3,(H,43,51)(H,45,55)(H,46,53)(H,47,52)(H,48,54)/t26-,29-,30+,31+,32+,33-,34+,35+/m1/s1
InChI Key YHBUARZUCVRARP-RTQHVXCCSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C42H66N8O10
Molecular Weight 843.00 g/mol
Exact Mass 842.49019033 g/mol
Topological Polar Surface Area (TPSA) 234.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 0.57
H-Bond Acceptor 11
H-Bond Donor 6
Rotatable Bonds 12

Synonyms

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(2S)-2-formamido-N-((3R,6R,9S,10R,13S,16S,19S)-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-methylbutanamide
(2S)-2-formamido-N-[(3R,6R,9S,10R,13S,16S,19S)-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-methylbutanamide
RefChem:155796
CHEBI:227472
(2S)-2-ormamido-N-[(3R,6R,9S,10R,13S,16S,19S)-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-methylbutanamide

2D Structure

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2D Structure of Marformycin F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8096 80.96%
Caco-2 - 0.8567 85.67%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.4298 42.98%
OATP2B1 inhibitior - 0.5654 56.54%
OATP1B1 inhibitior + 0.8132 81.32%
OATP1B3 inhibitior + 0.9246 92.46%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8433 84.33%
P-glycoprotein inhibitior + 0.7697 76.97%
P-glycoprotein substrate + 0.8676 86.76%
CYP3A4 substrate + 0.7206 72.06%
CYP2C9 substrate + 0.5905 59.05%
CYP2D6 substrate - 0.7934 79.34%
CYP3A4 inhibition - 0.8366 83.66%
CYP2C9 inhibition - 0.6994 69.94%
CYP2C19 inhibition - 0.7517 75.17%
CYP2D6 inhibition - 0.8501 85.01%
CYP1A2 inhibition - 0.8807 88.07%
CYP2C8 inhibition + 0.6638 66.38%
CYP inhibitory promiscuity - 0.9101 91.01%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.6059 60.59%
Eye corrosion - 0.9838 98.38%
Eye irritation - 0.9122 91.22%
Skin irritation - 0.7797 77.97%
Skin corrosion - 0.9342 93.42%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3778 37.78%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.5083 50.83%
skin sensitisation - 0.8615 86.15%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.6790 67.90%
Acute Oral Toxicity (c) III 0.6535 65.35%
Estrogen receptor binding + 0.8093 80.93%
Androgen receptor binding + 0.7062 70.62%
Thyroid receptor binding + 0.5995 59.95%
Glucocorticoid receptor binding + 0.7030 70.30%
Aromatase binding + 0.6369 63.69%
PPAR gamma + 0.7960 79.60%
Honey bee toxicity - 0.7230 72.30%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.8254 82.54%

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
CHEMBL2581 P07339 Cathepsin D 99.16% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.76% 96.09%
CHEMBL4072 P07858 Cathepsin B 98.49% 93.67%
CHEMBL3837 P07711 Cathepsin L 97.87% 96.61%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.86% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.39% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.04% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.36% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.28% 97.09%
CHEMBL333 P08253 Matrix metalloproteinase-2 93.82% 96.31%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.50% 94.45%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 92.98% 93.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 92.57% 94.66%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.37% 96.77%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.31% 90.08%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.74% 91.11%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 90.70% 95.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.03% 97.14%
CHEMBL4073 P09237 Matrix metalloproteinase 7 89.03% 97.56%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 88.90% 91.03%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 86.94% 89.67%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 86.81% 95.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.23% 99.17%
CHEMBL283 P08254 Matrix metalloproteinase 3 85.92% 97.29%
CHEMBL1949 P62937 Cyclophilin A 85.56% 98.57%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.16% 95.89%
CHEMBL3492 P49721 Proteasome Macropain subunit 85.11% 90.24%
CHEMBL226 P30542 Adenosine A1 receptor 85.09% 95.93%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 84.51% 86.92%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.34% 92.62%
CHEMBL4040 P28482 MAP kinase ERK2 83.91% 83.82%
CHEMBL3891 P07384 Calpain 1 83.40% 93.04%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 83.40% 90.95%

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 122203794
LOTUS LTS0177808
wikiData Q77513492