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Cephaibol A2

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 fc3d0245-7216-4d54-be02-0b8ce6e6cf85
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]propanoylamino]-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/C83H129N17O20/c1-21-82(19,92-64(109)55(38-46(3)4)89-61(106)47(5)85-68(113)76(7,8)94-70(115)78(11,12)96-71(116)79(13,14)95-69(114)77(9,10)90-63(108)56(86-48(6)102)40-50-32-27-24-28-33-50)72(117)97-81(17,18)74(119)99-43-52(103)41-58(99)66(111)88-54(35-36-60(84)105)62(107)93-83(20,22-2)75(120)100-44-53(104)42-59(100)67(112)91-80(15,16)73(118)98-37-29-34-57(98)65(110)87-51(45-101)39-49-30-25-23-26-31-49/h23-28,30-33,46-47,51-59,101,103-104H,21-22,29,34-45H2,1-20H3,(H2,84,105)(H,85,113)(H,86,102)(H,87,110)(H,88,111)(H,89,106)(H,90,108)(H,91,112)(H,92,109)(H,93,107)(H,94,115)(H,95,114)(H,96,116)(H,97,117)
InChI Key IDUVRFSEBPQZFC-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C83H129N17O20
Molecular Weight 1685.00 g/mol
Exact Mass 1683.95997957 g/mol
Topological Polar Surface Area (TPSA) 543.00 Ų
XlogP 0.40
Atomic LogP (AlogP) -1.91
H-Bond Acceptor 20
H-Bond Donor 17
Rotatable Bonds 40

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Cephaibol A2

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 - 0.8606 86.06%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Lysosomes 0.5510 55.10%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8485 84.85%
OATP1B3 inhibitior + 0.9310 93.10%
MATE1 inhibitior - 0.9012 90.12%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9767 97.67%
P-glycoprotein inhibitior + 0.7419 74.19%
P-glycoprotein substrate + 0.8780 87.80%
CYP3A4 substrate + 0.7538 75.38%
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 + 0.6898 68.98%
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 - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7156 71.56%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.5407 54.07%
skin sensitisation - 0.8903 89.03%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.8366 83.66%
Acute Oral Toxicity (c) III 0.6509 65.09%
Estrogen receptor binding - 0.5617 56.17%
Androgen receptor binding + 0.7708 77.08%
Thyroid receptor binding + 0.7773 77.73%
Glucocorticoid receptor binding + 0.8349 83.49%
Aromatase binding + 0.7974 79.74%
PPAR gamma + 0.7788 77.88%
Honey bee toxicity - 0.7158 71.58%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5549 55.49%
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
CHEMBL3837 P07711 Cathepsin L 99.86% 96.61%
CHEMBL2581 P07339 Cathepsin D 99.83% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 99.42% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.21% 96.09%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 98.63% 98.33%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 97.73% 97.64%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.58% 93.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 97.37% 97.14%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 96.99% 96.03%
CHEMBL259 P32245 Melanocortin receptor 4 96.31% 95.38%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 95.75% 82.69%
CHEMBL340 P08684 Cytochrome P450 3A4 95.27% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.75% 97.09%
CHEMBL4227 P25090 Lipoxin A4 receptor 94.70% 100.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 93.51% 97.23%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 93.51% 100.00%
CHEMBL2514 O95665 Neurotensin receptor 2 93.43% 100.00%
CHEMBL4123 P30989 Neurotensin receptor 1 93.35% 96.67%
CHEMBL3024 P53350 Serine/threonine-protein kinase PLK1 92.49% 97.43%
CHEMBL220 P22303 Acetylcholinesterase 92.12% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.80% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.60% 96.47%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.23% 95.56%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 90.62% 91.81%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 90.00% 98.94%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.38% 93.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.40% 97.25%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 87.93% 100.00%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 87.74% 96.67%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.92% 91.11%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 86.54% 94.08%
CHEMBL1873 P00750 Tissue-type plasminogen activator 85.24% 93.33%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 85.01% 97.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.39% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.37% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.06% 94.45%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.98% 96.00%
CHEMBL1255126 O15151 Protein Mdm4 83.98% 90.20%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.77% 99.17%
CHEMBL2327 P21452 Neurokinin 2 receptor 83.76% 98.89%
CHEMBL5028 O14672 ADAM10 83.54% 97.50%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.48% 97.50%
CHEMBL2095164 P49354 Geranylgeranyl transferase type I 82.36% 92.80%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.11% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.03% 90.71%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 81.42% 98.24%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.27% 95.83%

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 21129162
LOTUS LTS0096873
wikiData Q77559451