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Cephaibol A

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 ca10cc9c-833e-46c8-aba5-1b69bf8aad7a
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-3-phenylpropanoyl)amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylbutanoyl]amino]-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[1-[4-hydroxy-2-[[1-[2-[(1-hydroxy-3-phenylpropan-2-yl)carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]pentanediamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C82H127N17O20/c1-20-81(18,91-63(108)54(37-46(3)4)87-60(105)42-84-67(112)75(6,7)93-69(114)77(10,11)95-70(115)78(12,13)94-68(113)76(8,9)89-62(107)55(85-47(5)101)39-49-31-26-23-27-32-49)71(116)96-80(16,17)73(118)98-43-51(102)40-57(98)65(110)88-53(34-35-59(83)104)61(106)92-82(19,21-2)74(119)99-44-52(103)41-58(99)66(111)90-79(14,15)72(117)97-36-28-33-56(97)64(109)86-50(45-100)38-48-29-24-22-25-30-48/h22-27,29-32,46,50-58,100,102-103H,20-21,28,33-45H2,1-19H3,(H2,83,104)(H,84,112)(H,85,101)(H,86,109)(H,87,105)(H,88,110)(H,89,107)(H,90,111)(H,91,108)(H,92,106)(H,93,114)(H,94,113)(H,95,115)(H,96,116)
InChI Key GRLRXSCBAQPCSF-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C82H127N17O20
Molecular Weight 1671.00 g/mol
Exact Mass 1669.94432951 g/mol
Topological Polar Surface Area (TPSA) 543.00 Ų
XlogP 0.00
Atomic LogP (AlogP) -2.30
H-Bond Acceptor 20
H-Bond Donor 17
Rotatable Bonds 40

Synonyms

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RefChem:124368
304911-38-4
2-((1-(2-((2-((2-((2-((2-((2-((2-((2-((2-acetamido-3-phenylpropanoyl)amino)-2-methylpropanoyl)amino)-2-methylpropanoyl)amino)-2-methylpropanoyl)amino)-2-methylpropanoyl)amino)acetyl)amino)-4-methylpentanoyl)amino)-2-methylbutanoyl)amino)-2-methylpropanoyl)-4-hydroxypyrrolidine-2-carbonyl)amino)-N-(1-(4-hydroxy-2-((1-(2-((1-hydroxy-3-phenylpropan-2-yl)carbamoyl)pyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl)carbamoyl)pyrrolidin-1-yl)-2-methyl-1-oxobutan-2-yl)pentanediamide
CHEBI:200076

2D Structure

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2D Structure of Cephaibol A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8802 88.02%
Caco-2 - 0.8611 86.11%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Lysosomes 0.5510 55.10%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8506 85.06%
OATP1B3 inhibitior + 0.9310 93.10%
MATE1 inhibitior - 0.9012 90.12%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9774 97.74%
P-glycoprotein inhibitior + 0.7419 74.19%
P-glycoprotein substrate + 0.8710 87.10%
CYP3A4 substrate + 0.7526 75.26%
CYP2C9 substrate - 0.7958 79.58%
CYP2D6 substrate - 0.8176 81.76%
CYP3A4 inhibition + 0.8429 84.29%
CYP2C9 inhibition - 0.8072 80.72%
CYP2C19 inhibition - 0.7374 73.74%
CYP2D6 inhibition - 0.7827 78.27%
CYP1A2 inhibition - 0.9575 95.75%
CYP2C8 inhibition + 0.7067 70.67%
CYP inhibitory promiscuity - 0.9258 92.58%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7100 71.00%
Carcinogenicity (trinary) Non-required 0.6147 61.47%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.8954 89.54%
Skin irritation - 0.7960 79.60%
Skin corrosion - 0.9172 91.72%
Ames mutagenesis - 0.6078 60.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7130 71.30%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.5032 50.32%
skin sensitisation - 0.8903 89.03%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.9029 90.29%
Acute Oral Toxicity (c) III 0.6509 65.09%
Estrogen receptor binding - 0.5485 54.85%
Androgen receptor binding + 0.7707 77.07%
Thyroid receptor binding + 0.7818 78.18%
Glucocorticoid receptor binding + 0.8361 83.61%
Aromatase binding + 0.7984 79.84%
PPAR gamma + 0.7716 77.16%
Honey bee toxicity - 0.7178 71.78%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5049 50.49%
Fish aquatic toxicity + 0.8535 85.35%

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 99.92% 98.95%
CHEMBL3837 P07711 Cathepsin L 99.67% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.15% 96.09%
CHEMBL220 P22303 Acetylcholinesterase 98.89% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 98.47% 90.17%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 98.35% 98.33%
CHEMBL1914 P06276 Butyrylcholinesterase 97.74% 95.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 97.58% 97.14%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 96.93% 96.03%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 96.60% 82.69%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 96.03% 97.64%
CHEMBL340 P08684 Cytochrome P450 3A4 95.93% 91.19%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.24% 91.11%
CHEMBL3359 P21462 Formyl peptide receptor 1 95.07% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.56% 97.09%
CHEMBL259 P32245 Melanocortin receptor 4 94.28% 95.38%
CHEMBL4227 P25090 Lipoxin A4 receptor 92.60% 100.00%
CHEMBL2514 O95665 Neurotensin receptor 2 92.04% 100.00%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 91.18% 98.94%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 90.80% 97.50%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 90.59% 97.23%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.99% 93.00%
CHEMBL1255126 O15151 Protein Mdm4 89.64% 90.20%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 89.63% 100.00%
CHEMBL4123 P30989 Neurotensin receptor 1 89.47% 96.67%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 88.82% 91.81%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.72% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.28% 95.50%
CHEMBL3024 P53350 Serine/threonine-protein kinase PLK1 87.89% 97.43%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.73% 95.89%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 87.51% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.44% 96.47%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.98% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.72% 99.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.42% 90.71%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 86.34% 96.67%
CHEMBL2664 P23526 Adenosylhomocysteinase 85.62% 86.67%
CHEMBL2535 P11166 Glucose transporter 84.65% 98.75%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.83% 96.95%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 83.12% 96.67%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.89% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.87% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.41% 94.45%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.92% 95.83%
CHEMBL5028 O14672 ADAM10 81.29% 97.50%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 81.17% 94.08%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 80.81% 89.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.17% 89.00%

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 21129158
LOTUS LTS0140719
wikiData Q105120352