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Myxochromide B3

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 c3b8afe9-0cd4-411a-956e-468dfbcf7655
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2E,4E,6E,8E,10E,12E,14E,16E)-N-[(3S,6S,9R,12S,13R,16S,19S,22S)-16-(3-amino-3-oxopropyl)-9,13,19-trimethyl-3,6-bis(2-methylpropyl)-2,5,8,11,15,18,21-heptaoxo-14-oxa-1,4,7,10,17,20-hexazabicyclo[20.3.0]pentacosan-12-yl]-N-methyloctadeca-2,4,6,8,10,12,14,16-octaenamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C51H74N8O10/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-43(61)58(9)44-37(8)69-51(68)38(28-29-42(52)60)55-45(62)35(6)53-48(65)41-26-25-30-59(41)50(67)40(32-34(4)5)57-47(64)39(31-33(2)3)56-46(63)36(7)54-49(44)66/h10-24,27,33-41,44H,25-26,28-32H2,1-9H3,(H2,52,60)(H,53,65)(H,54,66)(H,55,62)(H,56,63)(H,57,64)/b11-10+,13-12+,15-14+,17-16+,19-18+,21-20+,23-22+,27-24+/t35-,36+,37+,38-,39-,40-,41-,44-/m0/s1
InChI Key BBDFZPOSUPYDAK-BZPNHCEISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C51H74N8O10
Molecular Weight 959.20 g/mol
Exact Mass 958.55279059 g/mol
Topological Polar Surface Area (TPSA) 256.00 Ų
XlogP 5.50
Atomic LogP (AlogP) 3.04
H-Bond Acceptor 10
H-Bond Donor 6
Rotatable Bonds 16

Synonyms

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CHEMBL451012
(2E,4E,6E,8E,10E,12E,14E,16E)-N-[(3S,6S,9R,12S,13R,16S,19S,22S)-16-(3-amino-3-oxopropyl)-9,13,19-trimethyl-3,6-bis(2-methylpropyl)-2,5,8,11,15,18,21-heptaoxo-14-oxa-1,4,7,10,17,20-hexazabicyclo[20.3.0]pentacosan-12-yl]-N-methyloctadeca-2,4,6,8,10,12,14,16-octaenamide

2D Structure

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2D Structure of Myxochromide B3

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5680 56.80%
Caco-2 - 0.8640 86.40%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Lysosomes 0.4470 44.70%
OATP2B1 inhibitior - 0.7114 71.14%
OATP1B1 inhibitior + 0.8253 82.53%
OATP1B3 inhibitior + 0.9214 92.14%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9022 90.22%
P-glycoprotein inhibitior + 0.7561 75.61%
P-glycoprotein substrate + 0.8123 81.23%
CYP3A4 substrate + 0.6920 69.20%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8861 88.61%
CYP3A4 inhibition - 0.8789 87.89%
CYP2C9 inhibition - 0.9409 94.09%
CYP2C19 inhibition - 0.9269 92.69%
CYP2D6 inhibition - 0.9310 93.10%
CYP1A2 inhibition - 0.9309 93.09%
CYP2C8 inhibition + 0.4670 46.70%
CYP inhibitory promiscuity - 0.9935 99.35%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5405 54.05%
Eye corrosion - 0.9864 98.64%
Eye irritation - 0.9033 90.33%
Skin irritation - 0.7766 77.66%
Skin corrosion - 0.9166 91.66%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6809 68.09%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.6558 65.58%
skin sensitisation - 0.8788 87.88%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.7766 77.66%
Acute Oral Toxicity (c) III 0.6232 62.32%
Estrogen receptor binding + 0.8064 80.64%
Androgen receptor binding + 0.6946 69.46%
Thyroid receptor binding + 0.6193 61.93%
Glucocorticoid receptor binding + 0.7082 70.82%
Aromatase binding + 0.5669 56.69%
PPAR gamma + 0.7922 79.22%
Honey bee toxicity - 0.7922 79.22%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.6629 66.29%

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 99.15% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.17% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.52% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.42% 97.25%
CHEMBL3837 P07711 Cathepsin L 95.53% 96.61%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.38% 90.08%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.82% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.98% 95.89%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 91.90% 82.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.76% 97.09%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 91.63% 96.11%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 90.17% 95.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 88.18% 97.64%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.44% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.85% 89.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.72% 96.47%
CHEMBL204 P00734 Thrombin 86.66% 96.01%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 86.09% 98.75%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 85.75% 97.47%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.23% 95.56%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 85.10% 92.32%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 84.74% 98.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.51% 99.23%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.44% 93.00%
CHEMBL3524 P56524 Histone deacetylase 4 84.12% 92.97%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.00% 93.03%
CHEMBL333 P08253 Matrix metalloproteinase-2 83.43% 96.31%
CHEMBL1902 P62942 FK506-binding protein 1A 83.19% 97.05%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.41% 93.56%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.27% 91.03%
CHEMBL217 P14416 Dopamine D2 receptor 82.04% 95.62%
CHEMBL321 P14780 Matrix metalloproteinase 9 81.91% 92.12%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.66% 89.34%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.62% 94.33%
CHEMBL1949 P62937 Cyclophilin A 81.57% 98.57%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.82% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.76% 100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 25135939
LOTUS LTS0099139
wikiData Q77495498