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Aibellin

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 611e4291-bc4f-4f19-85c7-96ee20a7165f
Taxonomy Organic Polymers > Polypeptides
IUPAC Name 4-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[2-[[2-[2-[(2-acetamido-2-methylpropanoyl)amino]propanoylamino]-2-methylpropanoyl]amino]propanoylamino]-2-methylpropanoyl]amino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-[[1-(2-hydroxyethylamino)-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C94H148N22O26/c1-50(2)67(76(133)113-93(21,22)84(141)114-91(17,18)82(139)104-59(39-42-66(123)124)72(129)103-58(38-41-65(121)122)71(128)101-57(48-96-43-45-117)46-55-32-27-25-28-33-55)106-75(132)62-36-31-44-116(62)85(142)94(23,24)115-83(140)92(19,20)108-64(120)49-97-77(134)86(7,8)112-74(131)61(47-56-34-29-26-30-35-56)105-81(138)90(15,16)111-73(130)60(37-40-63(95)119)102-68(125)51(3)98-79(136)88(11,12)109-70(127)53(5)100-80(137)89(13,14)110-69(126)52(4)99-78(135)87(9,10)107-54(6)118/h25-30,32-35,50-53,57-62,67,96,117H,31,36-49H2,1-24H3,(H2,95,119)(H,97,134)(H,98,136)(H,99,135)(H,100,137)(H,101,128)(H,102,125)(H,103,129)(H,104,139)(H,105,138)(H,106,132)(H,107,118)(H,108,120)(H,109,127)(H,110,126)(H,111,130)(H,112,131)(H,113,133)(H,114,141)(H,115,140)(H,121,122)(H,123,124)
InChI Key WJBOKVHMXGSUBB-UHFFFAOYSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C94H148N22O26
Molecular Weight 2002.30 g/mol
Exact Mass 2002.0968678 g/mol
Topological Polar Surface Area (TPSA) 723.00 Ų
XlogP -4.70
Atomic LogP (AlogP) -4.69
H-Bond Acceptor 25
H-Bond Donor 24
Rotatable Bonds 56

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Aibellin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6676 66.76%
Caco-2 - 0.8595 85.95%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Lysosomes 0.5452 54.52%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8290 82.90%
OATP1B3 inhibitior + 0.9400 94.00%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9453 94.53%
P-glycoprotein inhibitior + 0.7419 74.19%
P-glycoprotein substrate + 0.8811 88.11%
CYP3A4 substrate + 0.7419 74.19%
CYP2C9 substrate - 0.7914 79.14%
CYP2D6 substrate - 0.7739 77.39%
CYP3A4 inhibition + 0.6631 66.31%
CYP2C9 inhibition - 0.8675 86.75%
CYP2C19 inhibition - 0.6175 61.75%
CYP2D6 inhibition - 0.8138 81.38%
CYP1A2 inhibition - 0.9296 92.96%
CYP2C8 inhibition + 0.7349 73.49%
CYP inhibitory promiscuity - 0.9314 93.14%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7700 77.00%
Carcinogenicity (trinary) Non-required 0.6326 63.26%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.8954 89.54%
Skin irritation - 0.8081 80.81%
Skin corrosion - 0.9335 93.35%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7060 70.60%
Micronuclear + 0.6600 66.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.8929 89.29%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.7051 70.51%
Acute Oral Toxicity (c) III 0.6472 64.72%
Estrogen receptor binding - 0.6152 61.52%
Androgen receptor binding + 0.7537 75.37%
Thyroid receptor binding + 0.8091 80.91%
Glucocorticoid receptor binding + 0.8607 86.07%
Aromatase binding + 0.8200 82.00%
PPAR gamma + 0.8028 80.28%
Honey bee toxicity - 0.7397 73.97%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.8676 86.76%

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 99.96% 98.95%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 99.28% 98.33%
CHEMBL1914 P06276 Butyrylcholinesterase 99.03% 95.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.14% 96.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 97.26% 97.64%
CHEMBL221 P23219 Cyclooxygenase-1 96.72% 90.17%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 96.02% 98.24%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 95.57% 96.03%
CHEMBL3837 P07711 Cathepsin L 95.36% 96.61%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 95.02% 97.14%
CHEMBL2514 O95665 Neurotensin receptor 2 94.71% 100.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 94.53% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 93.85% 93.00%
CHEMBL4123 P30989 Neurotensin receptor 1 93.40% 96.67%
CHEMBL4588 P22894 Matrix metalloproteinase 8 93.19% 94.66%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.05% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.69% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.30% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.03% 82.69%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.81% 93.56%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 91.76% 95.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 91.68% 100.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 91.65% 97.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.79% 99.17%
CHEMBL340 P08684 Cytochrome P450 3A4 90.22% 91.19%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 89.84% 95.00%
CHEMBL1873 P00750 Tissue-type plasminogen activator 89.26% 93.33%
CHEMBL259 P32245 Melanocortin receptor 4 88.96% 95.38%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.91% 96.47%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 88.68% 96.28%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.66% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.37% 95.89%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 88.18% 96.67%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 87.83% 98.94%
CHEMBL2327 P21452 Neurokinin 2 receptor 84.81% 98.89%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 84.69% 89.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.16% 96.00%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 84.08% 88.42%
CHEMBL3437 Q16853 Amine oxidase, copper containing 84.01% 94.00%
CHEMBL4801 P29466 Caspase-1 83.90% 96.85%
CHEMBL2664 P23526 Adenosylhomocysteinase 83.80% 86.67%
CHEMBL5028 O14672 ADAM10 83.56% 97.50%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 83.54% 82.38%
CHEMBL249 P25103 Neurokinin 1 receptor 83.52% 99.17%
CHEMBL220 P22303 Acetylcholinesterase 83.33% 94.45%
CHEMBL6007 O75762 Transient receptor potential cation channel subfamily A member 1 82.88% 92.17%
CHEMBL4330 Q9NS75 Cysteinyl leukotriene receptor 2 82.65% 98.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.50% 95.83%
CHEMBL2535 P11166 Glucose transporter 80.48% 98.75%

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 16198074
LOTUS LTS0122440
wikiData Q75063956