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Axinastatin 1

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 6b738eb6-6469-46a2-b52a-e4e0ff5fc53a
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 2-[(3S,6S,9S,15S,18S,21S,24S)-21-benzyl-2,5,8,14,17,20,23-heptaoxo-6,15,18-tri(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/C38H56N8O8/c1-20(2)29-35(51)41-25(19-28(39)47)37(53)45-16-10-14-26(45)33(49)40-24(18-23-12-8-7-9-13-23)32(48)42-30(21(3)4)36(52)44-31(22(5)6)38(54)46-17-11-15-27(46)34(50)43-29/h7-9,12-13,20-22,24-27,29-31H,10-11,14-19H2,1-6H3,(H2,39,47)(H,40,49)(H,41,51)(H,42,48)(H,43,50)(H,44,52)/t24-,25-,26-,27-,29-,30-,31-/m0/s1
InChI Key PICZCWCKOLHDOJ-GHTSNYPWSA-N
Popularity 10 references in papers

Physical and Chemical Properties

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Molecular Formula C38H56N8O8
Molecular Weight 752.90 g/mol
Exact Mass 752.42211077 g/mol
Topological Polar Surface Area (TPSA) 229.00 Ų
XlogP 1.80
Atomic LogP (AlogP) -0.51
H-Bond Acceptor 8
H-Bond Donor 6
Rotatable Bonds 7

Synonyms

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137647-92-8
Cyclo(asn-pro-phe-val-val-pro-val)
2-[(3S,6S,9S,15S,18S,21S,24S)-21-benzyl-2,5,8,14,17,20,23-heptaoxo-6,15,18-tri(propan-2-yl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-3-yl]acetamide
CHEMBL326783
DTXSID00929863
2-[12-Benzyl-8,11,14,22,25-pentahydroxy-5,19-dioxo-6,9,23-tri(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 1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7464 74.64%
Caco-2 - 0.8575 85.75%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.5302 53.02%
OATP2B1 inhibitior + 0.5613 56.13%
OATP1B1 inhibitior + 0.9177 91.77%
OATP1B3 inhibitior + 0.9393 93.93%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8920 89.20%
P-glycoprotein inhibitior + 0.7721 77.21%
P-glycoprotein substrate + 0.7839 78.39%
CYP3A4 substrate + 0.5883 58.83%
CYP2C9 substrate - 0.5975 59.75%
CYP2D6 substrate - 0.8107 81.07%
CYP3A4 inhibition - 0.9666 96.66%
CYP2C9 inhibition - 0.8817 88.17%
CYP2C19 inhibition - 0.8693 86.93%
CYP2D6 inhibition - 0.9357 93.57%
CYP1A2 inhibition - 0.9284 92.84%
CYP2C8 inhibition - 0.7646 76.46%
CYP inhibitory promiscuity - 0.9638 96.38%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6727 67.27%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9244 92.44%
Skin irritation - 0.7862 78.62%
Skin corrosion - 0.9244 92.44%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4070 40.70%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.6087 60.87%
skin sensitisation - 0.8898 88.98%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.6363 63.63%
Acute Oral Toxicity (c) III 0.6335 63.35%
Estrogen receptor binding + 0.7893 78.93%
Androgen receptor binding + 0.6547 65.47%
Thyroid receptor binding + 0.5565 55.65%
Glucocorticoid receptor binding + 0.6637 66.37%
Aromatase binding + 0.6480 64.80%
PPAR gamma + 0.7710 77.10%
Honey bee toxicity - 0.9384 93.84%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity - 0.4807 48.07%

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 99.64% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.17% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.23% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.68% 95.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.08% 97.64%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.36% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.00% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 92.44% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.43% 97.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.05% 93.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.43% 91.11%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.22% 90.08%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.87% 93.03%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 85.56% 82.38%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 84.97% 96.03%
CHEMBL4040 P28482 MAP kinase ERK2 84.53% 83.82%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 82.62% 95.00%
CHEMBL3524 P56524 Histone deacetylase 4 82.13% 92.97%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.88% 96.47%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.88% 97.25%
CHEMBL1902 P62942 FK506-binding protein 1A 80.25% 97.05%

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 160026
LOTUS LTS0129834
wikiData Q82905001