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Myxochromide S2

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 7ad964f7-225f-45b8-91f1-e4f90e43980b
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2E,4E,6E,8E,10E,12E,14E)-N-[(3S,6S,9S,12S,15S,16R)-3-(3-amino-3-oxopropyl)-6,9,16-trimethyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]-N-methylheptadeca-2,4,6,8,10,12,14-heptaenamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H56N6O8/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-33(47)45(7)34-29(6)53-39(52)30(23-24-32(40)46)43-36(49)28(5)41-35(48)27(4)42-37(50)31(25-26(2)3)44-38(34)51/h9-22,26-31,34H,8,23-25H2,1-7H3,(H2,40,46)(H,41,48)(H,42,50)(H,43,49)(H,44,51)/b10-9+,12-11+,14-13+,16-15+,18-17+,20-19+,22-21+/t27-,28-,29+,30-,31-,34-/m0/s1
InChI Key XDRGEWSCPMOTER-NDSCBTMZSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C39H56N6O8
Molecular Weight 736.90 g/mol
Exact Mass 736.41596277 g/mol
Topological Polar Surface Area (TPSA) 206.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 2.35
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 14

Synonyms

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(2E,4E,6E,8E,10E,12E,14E)-N-[(3S,6S,9S,12S,15S,16R)-3-(3-amino-3-oxopropyl)-6,9,16-trimethyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]-N-methylheptadeca-2,4,6,8,10,12,14-heptaenamide
(2E,4E,6E,8E,10E,12E,14E)-N-((3S,6S,9S,12S,15S,16R)-3-(3-amino-3-oxopropyl)-6,9,16-trimethyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl)-N-methylheptadeca-2,4,6,8,10,12,14-heptaenamide
3-((3S,6S,9S,12S,15S,16R)-5,8,11,14-Tetrahydroxy-6,9,16-trimethyl-15-((4E,6E,8E,10E,12E,14E)-N-methylheptadeca-2,4,6,8,10,12,14-heptaenamido)-12-(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl)propanimidate
3-[(3S,6S,9S,12S,15S,16R)-5,8,11,14-Tetrahydroxy-6,9,16-trimethyl-15-[(4E,6E,8E,10E,12E,14E)-N-methylheptadeca-2,4,6,8,10,12,14-heptaenamido]-12-(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]propanimidate
RefChem:160518
CHEBI:80045
Q27149194

2D Structure

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2D Structure of Myxochromide S2

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7657 76.57%
Caco-2 - 0.8529 85.29%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Lysosomes 0.4389 43.89%
OATP2B1 inhibitior - 0.5620 56.20%
OATP1B1 inhibitior + 0.8139 81.39%
OATP1B3 inhibitior + 0.9189 91.89%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8390 83.90%
BSEP inhibitior + 0.9393 93.93%
P-glycoprotein inhibitior + 0.7829 78.29%
P-glycoprotein substrate + 0.7340 73.40%
CYP3A4 substrate + 0.6437 64.37%
CYP2C9 substrate - 0.8169 81.69%
CYP2D6 substrate - 0.8884 88.84%
CYP3A4 inhibition + 0.6867 68.67%
CYP2C9 inhibition - 0.9052 90.52%
CYP2C19 inhibition - 0.8643 86.43%
CYP2D6 inhibition - 0.9200 92.00%
CYP1A2 inhibition - 0.9000 90.00%
CYP2C8 inhibition - 0.6815 68.15%
CYP inhibitory promiscuity - 0.9910 99.10%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.5674 56.74%
Eye corrosion - 0.9831 98.31%
Eye irritation - 0.9205 92.05%
Skin irritation - 0.7837 78.37%
Skin corrosion - 0.9166 91.66%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7294 72.94%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8692 86.92%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7712 77.12%
Nephrotoxicity - 0.8389 83.89%
Acute Oral Toxicity (c) III 0.6513 65.13%
Estrogen receptor binding + 0.7818 78.18%
Androgen receptor binding + 0.6835 68.35%
Thyroid receptor binding + 0.6385 63.85%
Glucocorticoid receptor binding + 0.7457 74.57%
Aromatase binding + 0.5292 52.92%
PPAR gamma + 0.7806 78.06%
Honey bee toxicity - 0.8174 81.74%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity - 0.7270 72.70%

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 96.17% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.03% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.76% 97.25%
CHEMBL3837 P07711 Cathepsin L 95.08% 96.61%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 93.60% 89.34%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.25% 91.11%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 92.26% 96.47%
CHEMBL1949 P62937 Cyclophilin A 91.64% 98.57%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 91.46% 92.32%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.91% 99.17%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 87.08% 95.00%
CHEMBL221 P23219 Cyclooxygenase-1 85.63% 90.17%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.88% 90.08%
CHEMBL3401 O75469 Pregnane X receptor 84.50% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.23% 93.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.23% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.21% 89.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.47% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.12% 97.09%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 80.74% 85.11%
CHEMBL1628481 P35414 Apelin receptor 80.09% 97.89%

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 23724552
LOTUS LTS0258948
wikiData Q27149194