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Cephaibol P

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 10a851ae-f01b-4385-8305-ab0b6960608e
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 2-[[2-[[1-[2-[[1-[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-3-phenylpropanoyl)amino]-2-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
SMILES (Canonical) CCC(C)C(C(=O)NC(C(C)O)C(=O)NC(C)(C)C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)N1CC(CC1C(=O)NC(CCC(=O)N)C(=O)NC(C)(C)C(=O)N2CC(CC2C(=O)NC(C)(C)C(=O)N3CCCC3C(=O)NC(CC4=CC=CC=C4)C(=O)NC(CO)C(=O)O)O)O)NC(=O)C(C)(C)NC(=O)C(CCC(=O)N)NC(=O)C(C)(CC)NC(=O)C(CC5=CC=CC=C5)NC(=O)C
SMILES (Isomeric) CCC(C)C(C(=O)NC(C(C)O)C(=O)NC(C)(C)C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)N1CC(CC1C(=O)NC(CCC(=O)N)C(=O)NC(C)(C)C(=O)N2CC(CC2C(=O)NC(C)(C)C(=O)N3CCCC3C(=O)NC(CC4=CC=CC=C4)C(=O)NC(CO)C(=O)O)O)O)NC(=O)C(C)(C)NC(=O)C(CCC(=O)N)NC(=O)C(C)(CC)NC(=O)C(CC5=CC=CC=C5)NC(=O)C
InChI InChI=1S/C89H137N19O25/c1-19-47(5)65(99-79(129)85(10,11)100-69(118)55(34-36-64(91)115)96-80(130)89(18,20-2)105-71(120)58(92-49(7)111)40-51-30-25-22-26-31-51)75(124)98-66(48(6)110)76(125)104-84(8,9)78(128)97-56(38-46(3)4)70(119)102-88(16,17)82(132)107-43-52(112)41-61(107)73(122)93-54(33-35-63(90)114)68(117)101-87(14,15)83(133)108-44-53(113)42-62(108)74(123)103-86(12,13)81(131)106-37-27-32-60(106)72(121)94-57(39-50-28-23-21-24-29-50)67(116)95-59(45-109)77(126)127/h21-26,28-31,46-48,52-62,65-66,109-110,112-113H,19-20,27,32-45H2,1-18H3,(H2,90,114)(H2,91,115)(H,92,111)(H,93,122)(H,94,121)(H,95,116)(H,96,130)(H,97,128)(H,98,124)(H,99,129)(H,100,118)(H,101,117)(H,102,119)(H,103,123)(H,104,125)(H,105,120)(H,126,127)
InChI Key CAUFVUKRMWMYQC-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C89H137N19O25
Molecular Weight 1873.20 g/mol
Exact Mass 1872.00330093 g/mol
Topological Polar Surface Area (TPSA) 673.00 Ų
XlogP -2.10
Atomic LogP (AlogP) -4.88
H-Bond Acceptor 24
H-Bond Donor 21
Rotatable Bonds 48

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Cephaibol P

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5858 58.58%
Caco-2 - 0.8596 85.96%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Lysosomes 0.6279 62.79%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8354 83.54%
OATP1B3 inhibitior + 0.9297 92.97%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9705 97.05%
P-glycoprotein inhibitior + 0.7418 74.18%
P-glycoprotein substrate + 0.8696 86.96%
CYP3A4 substrate + 0.7493 74.93%
CYP2C9 substrate - 0.5868 58.68%
CYP2D6 substrate - 0.8437 84.37%
CYP3A4 inhibition + 0.5792 57.92%
CYP2C9 inhibition - 0.8429 84.29%
CYP2C19 inhibition - 0.7890 78.90%
CYP2D6 inhibition - 0.8589 85.89%
CYP1A2 inhibition - 0.9102 91.02%
CYP2C8 inhibition + 0.7415 74.15%
CYP inhibitory promiscuity - 0.8814 88.14%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7700 77.00%
Carcinogenicity (trinary) Non-required 0.5970 59.70%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.8953 89.53%
Skin irritation - 0.7901 79.01%
Skin corrosion - 0.9248 92.48%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7206 72.06%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.5407 54.07%
skin sensitisation - 0.8802 88.02%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.7690 76.90%
Acute Oral Toxicity (c) III 0.6244 62.44%
Estrogen receptor binding - 0.5677 56.77%
Androgen receptor binding + 0.7676 76.76%
Thyroid receptor binding + 0.7902 79.02%
Glucocorticoid receptor binding + 0.8510 85.10%
Aromatase binding + 0.8127 81.27%
PPAR gamma + 0.7908 79.08%
Honey bee toxicity - 0.7115 71.15%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.8042 80.42%

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%
CHEMBL3837 P07711 Cathepsin L 99.91% 96.61%
CHEMBL221 P23219 Cyclooxygenase-1 99.29% 90.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 98.89% 93.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.85% 96.09%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 98.85% 98.33%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 98.62% 98.94%
CHEMBL220 P22303 Acetylcholinesterase 98.42% 94.45%
CHEMBL4123 P30989 Neurotensin receptor 1 97.98% 96.67%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 97.46% 97.14%
CHEMBL2514 O95665 Neurotensin receptor 2 97.44% 100.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 97.43% 97.64%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 96.73% 96.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.89% 97.09%
CHEMBL259 P32245 Melanocortin receptor 4 95.57% 95.38%
CHEMBL3024 P53350 Serine/threonine-protein kinase PLK1 95.20% 97.43%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 94.90% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 94.63% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.05% 95.56%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 93.44% 97.23%
CHEMBL340 P08684 Cytochrome P450 3A4 93.38% 91.19%
CHEMBL4801 P29466 Caspase-1 91.39% 96.85%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 91.33% 97.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.18% 96.47%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.43% 96.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 90.23% 91.81%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.14% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.85% 93.00%
CHEMBL2095164 P49354 Geranylgeranyl transferase type I 89.47% 92.80%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 89.16% 88.42%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 88.54% 96.67%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.55% 99.17%
CHEMBL1873 P00750 Tissue-type plasminogen activator 86.20% 93.33%
CHEMBL5028 O14672 ADAM10 85.89% 97.50%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 85.79% 96.37%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.20% 95.89%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 85.03% 100.00%
CHEMBL3176 O43603 Galanin receptor 2 85.00% 98.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.65% 91.11%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.16% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.00% 93.03%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.48% 90.71%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 81.41% 95.52%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.69% 95.83%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.32% 82.69%
CHEMBL237 P41145 Kappa opioid receptor 80.11% 98.10%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 21129163
LOTUS LTS0068962
wikiData Q75055292