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Axinastatin 2

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 bcba97bf-77ec-4064-9c57-161c272cb472
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 2-[(3S,6R,9S,15S,18S,21S,24S)-21-benzyl-15-(2-methylpropyl)-2,5,8,14,17,20,23-heptaoxo-6,18-di(propan-2-yl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-3-yl]acetamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H58N8O8/c1-21(2)18-26-38(54)47-17-11-15-29(47)35(51)45-32(23(5)6)37(53)43-27(20-30(40)48)39(55)46-16-10-14-28(46)34(50)41-25(19-24-12-8-7-9-13-24)33(49)44-31(22(3)4)36(52)42-26/h7-9,12-13,21-23,25-29,31-32H,10-11,14-20H2,1-6H3,(H2,40,48)(H,41,50)(H,42,52)(H,43,53)(H,44,49)(H,45,51)/t25-,26-,27-,28-,29-,31-,32+/m0/s1
InChI Key OXNAATCTZCSVKR-AVGVIDKOSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C39H58N8O8
Molecular Weight 766.90 g/mol
Exact Mass 766.43776084 g/mol
Topological Polar Surface Area (TPSA) 229.00 Ų
XlogP 2.20
Atomic LogP (AlogP) -0.12
H-Bond Acceptor 8
H-Bond Donor 6
Rotatable Bonds 8

Synonyms

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Axinastatin 2
2-[(3S,6R,9S,15S,18S,21S,24S)-21-Benzyl-15-(2-methylpropyl)-2,5,8,14,17,20,23-heptaoxo-6,18-di(propan-2-yl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-3-yl]acetamide
Cyclo(pro-val-asn-pro-phe-val-leu)
Axinastatin 1, 5-L-leucine-
DTXSID80934798
2-[12-Benzyl-8,11,14,22,25-pentahydroxy-6-(2-methylpropyl)-5,19-dioxo-9,23-di(propan-2-yl)-2,3,5,6,9,12,14a,15,16,17,19,20,23,25a-tetradecahydro-1H-dipyrrolo[1,2-a:1',2'-j][1,4,7,10,13,16,19]heptaazacyclohenicosin-20-yl]ethanimidic acid

2D Structure

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2D Structure of Axinastatin 2

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7998 79.98%
Caco-2 - 0.8577 85.77%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.4612 46.12%
OATP2B1 inhibitior + 0.5612 56.12%
OATP1B1 inhibitior + 0.9226 92.26%
OATP1B3 inhibitior + 0.9397 93.97%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9114 91.14%
P-glycoprotein inhibitior + 0.7743 77.43%
P-glycoprotein substrate + 0.8388 83.88%
CYP3A4 substrate + 0.6037 60.37%
CYP2C9 substrate - 0.5975 59.75%
CYP2D6 substrate - 0.8107 81.07%
CYP3A4 inhibition - 0.9685 96.85%
CYP2C9 inhibition - 0.8742 87.42%
CYP2C19 inhibition - 0.8537 85.37%
CYP2D6 inhibition - 0.9322 93.22%
CYP1A2 inhibition - 0.9325 93.25%
CYP2C8 inhibition - 0.7011 70.11%
CYP inhibitory promiscuity - 0.9700 97.00%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6730 67.30%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9222 92.22%
Skin irritation - 0.7827 78.27%
Skin corrosion - 0.9186 91.86%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4324 43.24%
Micronuclear + 0.8100 81.00%
Hepatotoxicity + 0.5927 59.27%
skin sensitisation - 0.8874 88.74%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.6820 68.20%
Acute Oral Toxicity (c) III 0.6269 62.69%
Estrogen receptor binding + 0.7972 79.72%
Androgen receptor binding + 0.6860 68.60%
Thyroid receptor binding + 0.5413 54.13%
Glucocorticoid receptor binding + 0.6373 63.73%
Aromatase binding + 0.6470 64.70%
PPAR gamma + 0.7688 76.88%
Honey bee toxicity - 0.9206 92.06%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.6855 68.55%

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 99.80% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.06% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.83% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.84% 95.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.72% 97.64%
CHEMBL4040 P28482 MAP kinase ERK2 93.29% 83.82%
CHEMBL221 P23219 Cyclooxygenase-1 93.20% 90.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 92.81% 93.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.01% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.98% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.56% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.78% 91.11%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.36% 90.08%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 89.02% 95.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 87.49% 82.38%
CHEMBL3524 P56524 Histone deacetylase 4 87.22% 92.97%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.45% 93.03%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 85.70% 96.03%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.71% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.73% 86.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.57% 96.47%
CHEMBL1902 P62942 FK506-binding protein 1A 80.61% 97.05%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.20% 90.71%

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 160383
LOTUS LTS0094859
wikiData Q82910756