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Anacyclamide A8P

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 dea8840b-07e7-420a-accd-9f6d486f891e
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 3-[(3S,6S,9S,15S,18S,21S,24S,27S)-6,21-bis(1H-imidazol-5-ylmethyl)-15,18-dimethyl-24-[[1-(3-methylbut-2-enyl)indol-3-yl]methyl]-2,5,8,14,17,20,23,26-octaoxo-1,4,7,13,16,19,22,25-octazatricyclo[25.3.0.09,13]triacontan-3-yl]propanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C49H64N14O9/c1-27(2)15-18-61-24-30(33-9-5-6-10-38(33)61)19-35-44(67)58-36(20-31-22-51-25-53-31)43(66)55-28(3)42(65)56-29(4)48(71)62-16-7-11-39(62)46(69)60-37(21-32-23-52-26-54-32)45(68)57-34(13-14-41(50)64)49(72)63-17-8-12-40(63)47(70)59-35/h5-6,9-10,15,22-26,28-29,34-37,39-40H,7-8,11-14,16-21H2,1-4H3,(H2,50,64)(H,51,53)(H,52,54)(H,55,66)(H,56,65)(H,57,68)(H,58,67)(H,59,70)(H,60,69)/t28-,29-,34-,35-,36-,37-,39-,40-/m0/s1
InChI Key OJHRPVYUQLSYHW-OQIFCOLESA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C49H64N14O9
Molecular Weight 993.10 g/mol
Exact Mass 992.49806967 g/mol
Topological Polar Surface Area (TPSA) 321.00 Ų
XlogP 0.20
Atomic LogP (AlogP) -0.71
H-Bond Acceptor 12
H-Bond Donor 9
Rotatable Bonds 11

Synonyms

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DTXSID401047316

2D Structure

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2D Structure of Anacyclamide A8P

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9346 93.46%
Caco-2 - 0.8674 86.74%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Nucleus 0.4849 48.49%
OATP2B1 inhibitior - 0.7093 70.93%
OATP1B1 inhibitior + 0.8304 83.04%
OATP1B3 inhibitior + 0.9241 92.41%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8817 88.17%
BSEP inhibitior + 0.9889 98.89%
P-glycoprotein inhibitior + 0.7537 75.37%
P-glycoprotein substrate + 0.8308 83.08%
CYP3A4 substrate + 0.6991 69.91%
CYP2C9 substrate - 0.7924 79.24%
CYP2D6 substrate - 0.8755 87.55%
CYP3A4 inhibition - 0.8753 87.53%
CYP2C9 inhibition - 0.6691 66.91%
CYP2C19 inhibition - 0.7466 74.66%
CYP2D6 inhibition - 0.9194 91.94%
CYP1A2 inhibition - 0.8060 80.60%
CYP2C8 inhibition + 0.7218 72.18%
CYP inhibitory promiscuity - 0.7506 75.06%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6201 62.01%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.9034 90.34%
Skin irritation - 0.7737 77.37%
Skin corrosion - 0.9207 92.07%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6687 66.87%
Micronuclear + 0.7300 73.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8728 87.28%
Respiratory toxicity + 0.9222 92.22%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.7559 75.59%
Acute Oral Toxicity (c) III 0.6497 64.97%
Estrogen receptor binding + 0.7915 79.15%
Androgen receptor binding + 0.6954 69.54%
Thyroid receptor binding + 0.6350 63.50%
Glucocorticoid receptor binding + 0.5879 58.79%
Aromatase binding + 0.6589 65.89%
PPAR gamma + 0.7610 76.10%
Honey bee toxicity - 0.7932 79.32%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9166 91.66%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.60% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.41% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.41% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 98.28% 90.08%
CHEMBL2581 P07339 Cathepsin D 97.39% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.51% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.68% 95.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.62% 97.64%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.57% 99.23%
CHEMBL1937 Q92769 Histone deacetylase 2 93.22% 94.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.44% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.42% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 90.90% 93.03%
CHEMBL3524 P56524 Histone deacetylase 4 90.76% 92.97%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.36% 86.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.09% 93.00%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 86.84% 85.83%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.83% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.54% 97.09%
CHEMBL255 P29275 Adenosine A2b receptor 85.40% 98.59%
CHEMBL1902 P62942 FK506-binding protein 1A 83.70% 97.05%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 82.29% 82.38%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.17% 82.69%
CHEMBL228 P31645 Serotonin transporter 81.70% 95.51%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.28% 98.33%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.00% 88.56%
CHEMBL3024 P53350 Serine/threonine-protein kinase PLK1 80.63% 97.43%
CHEMBL1951 P21397 Monoamine oxidase A 80.33% 91.49%

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 146684863
LOTUS LTS0145374
wikiData Q104392588