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Axinastatin 5

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 b56e4a79-d630-4fb0-b89d-466c08e87b68
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (1S,7S,10S,13S,19S,22S,25S,28S)-25-[(2S)-butan-2-yl]-10-[(4-hydroxyphenyl)methyl]-22,28-bis(2-methylpropyl)-13-propan-2-yl-3,9,12,15,21,24,27,30-octazatetracyclo[28.3.0.03,7.015,19]tritriacontane-2,8,11,14,20,23,26,29-octone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H72N8O9/c1-9-29(8)39-44(61)50-34(24-27(4)5)45(62)55-22-12-15-37(55)46(63)53-20-10-13-35(53)42(59)49-33(25-30-16-18-31(56)19-17-30)41(58)51-38(28(6)7)47(64)54-21-11-14-36(54)43(60)48-32(23-26(2)3)40(57)52-39/h16-19,26-29,32-39,56H,9-15,20-25H2,1-8H3,(H,48,60)(H,49,59)(H,50,61)(H,51,58)(H,52,57)/t29-,32-,33-,34-,35-,36-,37-,38-,39-/m0/s1
InChI Key KNXXTOUAFIKUBF-LABREUDNSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C47H72N8O9
Molecular Weight 893.10 g/mol
Exact Mass 892.54222590 g/mol
Topological Polar Surface Area (TPSA) 227.00 Ų
XlogP 5.00
Atomic LogP (AlogP) 2.14
H-Bond Acceptor 9
H-Bond Donor 6
Rotatable Bonds 9

Synonyms

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CHEMBL438703

2D Structure

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2D Structure of Axinastatin 5

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9021 90.21%
Caco-2 - 0.8607 86.07%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7434 74.34%
OATP2B1 inhibitior - 0.7092 70.92%
OATP1B1 inhibitior + 0.8494 84.94%
OATP1B3 inhibitior + 0.9341 93.41%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8037 80.37%
P-glycoprotein inhibitior + 0.7560 75.60%
P-glycoprotein substrate + 0.8415 84.15%
CYP3A4 substrate + 0.6399 63.99%
CYP2C9 substrate - 0.6147 61.47%
CYP2D6 substrate - 0.7779 77.79%
CYP3A4 inhibition - 0.7982 79.82%
CYP2C9 inhibition - 0.8861 88.61%
CYP2C19 inhibition - 0.8281 82.81%
CYP2D6 inhibition - 0.8777 87.77%
CYP1A2 inhibition - 0.9458 94.58%
CYP2C8 inhibition + 0.5326 53.26%
CYP inhibitory promiscuity - 0.9542 95.42%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6709 67.09%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.9078 90.78%
Skin irritation - 0.7791 77.91%
Skin corrosion - 0.9194 91.94%
Ames mutagenesis - 0.6237 62.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4629 46.29%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.5927 59.27%
skin sensitisation - 0.8991 89.91%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.6922 69.22%
Acute Oral Toxicity (c) III 0.6595 65.95%
Estrogen receptor binding + 0.8101 81.01%
Androgen receptor binding + 0.7118 71.18%
Thyroid receptor binding + 0.5404 54.04%
Glucocorticoid receptor binding + 0.5788 57.88%
Aromatase binding + 0.5972 59.72%
PPAR gamma + 0.7665 76.65%
Honey bee toxicity - 0.8283 82.83%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9015 90.15%

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 99.83% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.32% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 97.09% 90.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.40% 94.45%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 95.17% 90.93%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 94.39% 82.38%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 94.17% 96.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.90% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.82% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.62% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.41% 85.14%
CHEMBL1937 Q92769 Histone deacetylase 2 93.24% 94.75%
CHEMBL3524 P56524 Histone deacetylase 4 91.11% 92.97%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 90.70% 99.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.64% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.69% 90.71%
CHEMBL206 P03372 Estrogen receptor alpha 88.52% 97.64%
CHEMBL1902 P62942 FK506-binding protein 1A 88.36% 97.05%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 88.25% 97.64%
CHEMBL4616 Q92847 Ghrelin receptor 88.15% 92.00%
CHEMBL4461 Q9NTG7 NAD-dependent deacetylase sirtuin 3 86.78% 94.36%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.58% 95.89%
CHEMBL5203 P33316 dUTP pyrophosphatase 85.29% 99.18%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.06% 91.11%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.90% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 83.34% 95.93%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 83.19% 91.71%
CHEMBL217 P14416 Dopamine D2 receptor 82.80% 95.62%
CHEMBL1978 P11511 Cytochrome P450 19A1 81.92% 91.76%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.29% 93.40%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.04% 88.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.02% 97.14%
CHEMBL4208 P20618 Proteasome component C5 80.02% 90.00%

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 10079407
LOTUS LTS0013553
wikiData Q105143663