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Marformycin B

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 092f53b3-2d6f-41e2-9391-0c41963a21e4
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2S,3R)-N-[(3R,6R,9S,10R,13S,16S,19S)-3-[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-10,14-dimethyl-16-(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-13-propan-2-yl-11-oxa-1,4,7,14,17,23-hexazabicyclo[17.4.0]tricosan-9-yl]-2-formamido-3-methylpentanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H70N8O10/c1-12-26(7)34(45-23-53)40(56)50-36-28(9)62-44(60)37(25(5)6)51(10)42(58)32(21-24(3)4)48-39(55)33-15-14-20-46-52(33)43(59)35(27(8)13-2)49-38(54)31(47-41(36)57)22-29-16-18-30(61-11)19-17-29/h16-19,23-28,31-37,46H,12-15,20-22H2,1-11H3,(H,45,53)(H,47,57)(H,48,55)(H,49,54)(H,50,56)/t26-,27+,28-,31-,32+,33+,34+,35-,36+,37+/m1/s1
InChI Key HXFWPNXPSPZSFJ-KFUBJHMNSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C44H70N8O10
Molecular Weight 871.10 g/mol
Exact Mass 870.52149046 g/mol
Topological Polar Surface Area (TPSA) 234.00 Ų
XlogP 4.90
Atomic LogP (AlogP) 1.35
H-Bond Acceptor 11
H-Bond Donor 6
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Marformycin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6922 69.22%
Caco-2 - 0.8558 85.58%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.4232 42.32%
OATP2B1 inhibitior - 0.5677 56.77%
OATP1B1 inhibitior + 0.8093 80.93%
OATP1B3 inhibitior + 0.9225 92.25%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9043 90.43%
P-glycoprotein inhibitior + 0.7705 77.05%
P-glycoprotein substrate + 0.8656 86.56%
CYP3A4 substrate + 0.7245 72.45%
CYP2C9 substrate + 0.5905 59.05%
CYP2D6 substrate - 0.7934 79.34%
CYP3A4 inhibition - 0.8139 81.39%
CYP2C9 inhibition - 0.6712 67.12%
CYP2C19 inhibition - 0.7298 72.98%
CYP2D6 inhibition - 0.8368 83.68%
CYP1A2 inhibition - 0.8731 87.31%
CYP2C8 inhibition + 0.7092 70.92%
CYP inhibitory promiscuity - 0.9140 91.40%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.6100 61.00%
Eye corrosion - 0.9837 98.37%
Eye irritation - 0.9104 91.04%
Skin irritation - 0.7822 78.22%
Skin corrosion - 0.9328 93.28%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6518 65.18%
Micronuclear + 0.8400 84.00%
Hepatotoxicity + 0.5458 54.58%
skin sensitisation - 0.8613 86.13%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.5810 58.10%
Acute Oral Toxicity (c) III 0.6591 65.91%
Estrogen receptor binding + 0.8091 80.91%
Androgen receptor binding + 0.7149 71.49%
Thyroid receptor binding + 0.5934 59.34%
Glucocorticoid receptor binding + 0.6929 69.29%
Aromatase binding + 0.6279 62.79%
PPAR gamma + 0.8001 80.01%
Honey bee toxicity - 0.6994 69.94%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.8697 86.97%

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 99.33% 98.95%
CHEMBL3837 P07711 Cathepsin L 98.95% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.93% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.61% 95.56%
CHEMBL4072 P07858 Cathepsin B 95.36% 93.67%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.81% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.27% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.91% 97.25%
CHEMBL333 P08253 Matrix metalloproteinase-2 93.20% 96.31%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 92.00% 93.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.83% 97.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.82% 94.45%
CHEMBL4588 P22894 Matrix metalloproteinase 8 90.75% 94.66%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 88.91% 95.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 88.46% 91.03%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.62% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.42% 99.17%
CHEMBL226 P30542 Adenosine A1 receptor 86.78% 95.93%
CHEMBL4073 P09237 Matrix metalloproteinase 7 86.56% 97.56%
CHEMBL1949 P62937 Cyclophilin A 84.70% 98.57%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 84.61% 90.95%
CHEMBL4040 P28482 MAP kinase ERK2 84.15% 83.82%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.13% 96.77%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.59% 95.71%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 83.46% 97.64%
CHEMBL4616 Q92847 Ghrelin receptor 83.12% 92.00%
CHEMBL255 P29275 Adenosine A2b receptor 83.09% 98.59%
CHEMBL321 P14780 Matrix metalloproteinase 9 82.82% 92.12%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.65% 86.33%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.90% 90.08%
CHEMBL2443 P49862 Kallikrein 7 81.16% 94.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.14% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.04% 94.00%

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 122203790
LOTUS LTS0273070
wikiData Q77519486