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Albucyclone F

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 a05392ad-8176-4f4d-8a4a-ae6cbb21717a
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name N-[4-[(2S,5S,8R,11R,14S,17R,20S,23R)-8-benzyl-17-methyl-11-(2-methylpropyl)-3,6,9,12,15,18,21,24-octaoxo-5,14,20,23-tetra(propan-2-yl)-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]butyl]-7-(methylamino)-5,8-dioxoisoquinoline-4-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C55H79N11O11/c1-27(2)22-38-51(73)65-42(28(3)4)52(74)59-32(11)47(69)63-45(31(9)10)55(77)66-44(30(7)8)53(75)60-36(20-16-17-21-58-48(70)35-26-57-25-34-41(35)40(67)24-37(56-12)46(34)68)49(71)64-43(29(5)6)54(76)62-39(50(72)61-38)23-33-18-14-13-15-19-33/h13-15,18-19,24-32,36,38-39,42-45,56H,16-17,20-23H2,1-12H3,(H,58,70)(H,59,74)(H,60,75)(H,61,72)(H,62,76)(H,63,69)(H,64,71)(H,65,73)(H,66,77)/t32-,36+,38-,39-,42+,43+,44-,45+/m1/s1
InChI Key KMIMZNDTJCQNJI-DVFIUBRSSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C55H79N11O11
Molecular Weight 1070.30 g/mol
Exact Mass 1069.59605238 g/mol
Topological Polar Surface Area (TPSA) 321.00 Ų
XlogP 5.10
Atomic LogP (AlogP) 1.29
H-Bond Acceptor 13
H-Bond Donor 10
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Albucyclone F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9059 90.59%
Caco-2 - 0.8626 86.26%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability + 0.6286 62.86%
Subcellular localzation Mitochondria 0.6456 64.56%
OATP2B1 inhibitior - 0.5703 57.03%
OATP1B1 inhibitior + 0.8452 84.52%
OATP1B3 inhibitior + 0.9362 93.62%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9368 93.68%
P-glycoprotein inhibitior + 0.7534 75.34%
P-glycoprotein substrate + 0.9046 90.46%
CYP3A4 substrate + 0.6965 69.65%
CYP2C9 substrate - 0.6133 61.33%
CYP2D6 substrate - 0.8570 85.70%
CYP3A4 inhibition + 0.6802 68.02%
CYP2C9 inhibition - 0.6159 61.59%
CYP2C19 inhibition - 0.6058 60.58%
CYP2D6 inhibition - 0.8743 87.43%
CYP1A2 inhibition - 0.7003 70.03%
CYP2C8 inhibition + 0.6850 68.50%
CYP inhibitory promiscuity - 0.6393 63.93%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6391 63.91%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.9006 90.06%
Skin irritation - 0.7832 78.32%
Skin corrosion - 0.9346 93.46%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7364 73.64%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.8775 87.75%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.7167 71.67%
Acute Oral Toxicity (c) III 0.6449 64.49%
Estrogen receptor binding + 0.7846 78.46%
Androgen receptor binding + 0.7661 76.61%
Thyroid receptor binding + 0.5733 57.33%
Glucocorticoid receptor binding + 0.6178 61.78%
Aromatase binding + 0.6497 64.97%
PPAR gamma + 0.7937 79.37%
Honey bee toxicity - 0.7707 77.07%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.7869 78.69%

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 99.76% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.56% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 95.24% 83.82%
CHEMBL2179 P04062 Beta-glucocerebrosidase 95.20% 85.31%
CHEMBL202 P00374 Dihydrofolate reductase 93.49% 89.92%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.12% 95.56%
CHEMBL3202 P48147 Prolyl endopeptidase 91.99% 90.65%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.77% 91.11%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 88.21% 97.64%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.40% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 87.18% 90.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.14% 85.14%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.92% 96.90%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.24% 90.08%
CHEMBL2535 P11166 Glucose transporter 86.11% 98.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.58% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.78% 99.23%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.54% 92.88%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.25% 96.47%
CHEMBL1949 P62937 Cyclophilin A 83.26% 98.57%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 83.22% 95.64%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.08% 95.50%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.92% 93.03%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.86% 97.33%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 82.85% 90.24%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.30% 99.17%
CHEMBL226 P30542 Adenosine A1 receptor 82.14% 95.93%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.83% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 81.32% 94.73%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.76% 95.71%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.29% 96.67%

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 139590166
LOTUS LTS0258039
wikiData Q105142979