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Cephaibol C

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 e19e3581-53d3-4d2e-beeb-f3c8ad1f3883
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-oxopropan-2-yl]pentanediamide
SMILES (Canonical) CCC(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)CO)O)O)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(CC5=CC=CC=C5)NC(=O)C
SMILES (Isomeric) CCC(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)CO)O)O)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(CC5=CC=CC=C5)NC(=O)C
InChI InChI=1S/C81H125N17O20/c1-20-81(19,91-62(107)53(36-45(2)3)86-59(104)41-83-66(111)74(5,6)92-68(113)76(9,10)94-69(114)77(11,12)93-67(112)75(7,8)88-61(106)54(84-46(4)100)38-48-30-25-22-26-31-48)70(115)95-80(17,18)73(118)97-42-50(101)39-56(97)64(109)87-52(33-34-58(82)103)60(105)89-79(15,16)72(117)98-43-51(102)40-57(98)65(110)90-78(13,14)71(116)96-35-27-32-55(96)63(108)85-49(44-99)37-47-28-23-21-24-29-47/h21-26,28-31,45,49-57,99,101-102H,20,27,32-44H2,1-19H3,(H2,82,103)(H,83,111)(H,84,100)(H,85,108)(H,86,104)(H,87,109)(H,88,106)(H,89,105)(H,90,110)(H,91,107)(H,92,113)(H,93,112)(H,94,114)(H,95,115)
InChI Key GXDCOMRETADJBG-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C81H125N17O20
Molecular Weight 1657.00 g/mol
Exact Mass 1655.92867944 g/mol
Topological Polar Surface Area (TPSA) 543.00 Ų
XlogP -0.60
Atomic LogP (AlogP) -2.69
H-Bond Acceptor 20
H-Bond Donor 17
Rotatable Bonds 39

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Cephaibol C

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 - 0.8608 86.08%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Lysosomes 0.5510 55.10%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8520 85.20%
OATP1B3 inhibitior + 0.9310 93.10%
MATE1 inhibitior - 0.9012 90.12%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9763 97.63%
P-glycoprotein inhibitior + 0.7419 74.19%
P-glycoprotein substrate + 0.8719 87.19%
CYP3A4 substrate + 0.7487 74.87%
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 + 0.6922 69.22%
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 - 0.6178 61.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7094 70.94%
Micronuclear + 0.7800 78.00%
Hepatotoxicity - 0.5093 50.93%
skin sensitisation - 0.8903 89.03%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.9112 91.12%
Acute Oral Toxicity (c) III 0.6509 65.09%
Estrogen receptor binding - 0.5481 54.81%
Androgen receptor binding + 0.7686 76.86%
Thyroid receptor binding + 0.7862 78.62%
Glucocorticoid receptor binding + 0.8387 83.87%
Aromatase binding + 0.7978 79.78%
PPAR gamma + 0.7755 77.55%
Honey bee toxicity - 0.7283 72.83%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5151 51.51%
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 99.93% 98.95%
CHEMBL3837 P07711 Cathepsin L 99.68% 96.61%
CHEMBL220 P22303 Acetylcholinesterase 99.51% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.94% 96.09%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 98.34% 98.33%
CHEMBL1914 P06276 Butyrylcholinesterase 98.25% 95.00%
CHEMBL221 P23219 Cyclooxygenase-1 97.22% 90.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 97.17% 97.14%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 96.61% 96.03%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 96.00% 97.64%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 95.81% 82.69%
CHEMBL340 P08684 Cytochrome P450 3A4 95.50% 91.19%
CHEMBL3359 P21462 Formyl peptide receptor 1 95.01% 93.56%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 94.28% 97.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.78% 97.09%
CHEMBL259 P32245 Melanocortin receptor 4 92.67% 95.38%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.98% 91.11%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 91.95% 98.94%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 91.87% 100.00%
CHEMBL2514 O95665 Neurotensin receptor 2 91.19% 100.00%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 90.96% 97.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.86% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.34% 99.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.82% 93.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 89.07% 91.81%
CHEMBL1255126 O15151 Protein Mdm4 88.75% 90.20%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.72% 95.56%
CHEMBL4123 P30989 Neurotensin receptor 1 88.67% 96.67%
CHEMBL3024 P53350 Serine/threonine-protein kinase PLK1 88.44% 97.43%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.91% 95.50%
CHEMBL2664 P23526 Adenosylhomocysteinase 87.37% 86.67%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 87.26% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.16% 96.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.91% 96.47%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.62% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.28% 95.89%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 85.18% 96.67%
CHEMBL2535 P11166 Glucose transporter 84.92% 98.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.65% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.64% 96.95%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 84.37% 96.67%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.37% 100.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.65% 95.83%
CHEMBL1873 P00750 Tissue-type plasminogen activator 80.23% 93.33%
CHEMBL5028 O14672 ADAM10 80.00% 97.50%

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 21129159
LOTUS LTS0069586
wikiData Q77570049