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Mixirin 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 27f4d6c5-043e-4317-b813-d0a0da3c0b14
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name 3-[(3S,6S,9S,12S,15R,18S,25R)-3,12,18-tris(2-amino-2-oxoethyl)-6-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-22-(7-methylnonyl)-2,5,8,11,14,17,20,24-octaoxo-1,4,7,10,13,16,19,23-octazabicyclo[23.3.0]octacosan-9-yl]propanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H72N12O14/c1-3-25(2)9-6-4-5-7-10-27-20-40(66)53-31(21-37(49)63)43(69)55-30(19-26-12-14-28(61)15-13-26)42(68)56-32(22-38(50)64)44(70)54-29(16-17-36(48)62)41(67)58-34(24-60)45(71)57-33(23-39(51)65)47(73)59-18-8-11-35(59)46(72)52-27/h12-15,25,27,29-35,60-61H,3-11,16-24H2,1-2H3,(H2,48,62)(H2,49,63)(H2,50,64)(H2,51,65)(H,52,72)(H,53,66)(H,54,70)(H,55,69)(H,56,68)(H,57,71)(H,58,67)/t25?,27?,29-,30+,31-,32-,33-,34-,35+/m0/s1
InChI Key CIJXGEKDXKOIJC-GLFYDVLESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H72N12O14
Molecular Weight 1029.10 g/mol
Exact Mass 1028.52909502 g/mol
Topological Polar Surface Area (TPSA) 437.00 Ų
XlogP -2.40
Atomic LogP (AlogP) -4.01
H-Bond Acceptor 14
H-Bond Donor 13
Rotatable Bonds 20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Mixirin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9244 92.44%
Caco-2 - 0.8668 86.68%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.4503 45.03%
OATP2B1 inhibitior - 0.7155 71.55%
OATP1B1 inhibitior + 0.8598 85.98%
OATP1B3 inhibitior + 0.9322 93.22%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9064 90.64%
P-glycoprotein inhibitior + 0.7449 74.49%
P-glycoprotein substrate + 0.8788 87.88%
CYP3A4 substrate + 0.6952 69.52%
CYP2C9 substrate - 0.7883 78.83%
CYP2D6 substrate - 0.8018 80.18%
CYP3A4 inhibition - 0.9359 93.59%
CYP2C9 inhibition - 0.9379 93.79%
CYP2C19 inhibition - 0.9078 90.78%
CYP2D6 inhibition - 0.8638 86.38%
CYP1A2 inhibition - 0.9405 94.05%
CYP2C8 inhibition + 0.6866 68.66%
CYP inhibitory promiscuity - 0.9771 97.71%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.6552 65.52%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.8997 89.97%
Skin irritation - 0.7861 78.61%
Skin corrosion - 0.9267 92.67%
Ames mutagenesis - 0.6070 60.70%
Human Ether-a-go-go-Related Gene inhibition - 0.3666 36.66%
Micronuclear + 0.8300 83.00%
Hepatotoxicity - 0.5019 50.19%
skin sensitisation - 0.8853 88.53%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity + 0.4661 46.61%
Acute Oral Toxicity (c) III 0.5997 59.97%
Estrogen receptor binding + 0.7944 79.44%
Androgen receptor binding + 0.6568 65.68%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding - 0.5221 52.21%
Aromatase binding + 0.6383 63.83%
PPAR gamma + 0.7229 72.29%
Honey bee toxicity - 0.8495 84.95%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6176 61.76%
Fish aquatic toxicity + 0.7021 70.21%

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 99.82% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.21% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.13% 94.45%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 97.30% 82.38%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.37% 90.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.65% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 95.65% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.53% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.39% 91.11%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 94.66% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.52% 90.71%
CHEMBL3524 P56524 Histone deacetylase 4 93.51% 92.97%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.71% 97.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.67% 95.56%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 92.09% 97.29%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.03% 93.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.84% 99.17%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.65% 82.69%
CHEMBL2514 O95665 Neurotensin receptor 2 86.92% 100.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 85.65% 95.00%
CHEMBL206 P03372 Estrogen receptor alpha 85.51% 97.64%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.00% 95.50%
CHEMBL2996 Q05655 Protein kinase C delta 84.56% 97.79%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 83.75% 94.01%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 81.18% 97.23%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.60% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.59% 96.47%
CHEMBL1937 Q92769 Histone deacetylase 2 80.36% 94.75%
CHEMBL5203 P33316 dUTP pyrophosphatase 80.27% 99.18%
CHEMBL2443 P49862 Kallikrein 7 80.25% 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 139583427
LOTUS LTS0192485
wikiData Q75062387