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LP237-F8

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 dce7b195-d457-433e-860b-5653a5f26c9e
Taxonomy Organic Polymers > Polypeptides
IUPAC Name (2S)-N-[1-[[(3S)-3-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]hexan-3-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-[[(2S)-5-amino-2-[[2-methyl-2-[[(2S)-2-[[(2S)-1-[2-methyl-2-(octanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]pentanediamide
SMILES (Canonical) CCCCCCCC(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(CC2=CC=CC=C2)C(=O)NC(C)(C)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(C)(C)C(=O)NC(CC)(CCC)C(=O)NC(CCC(=O)N)C(=O)NC(C)C(=O)NC(CC(C)C)CO
SMILES (Isomeric) CCCCCCCC(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)NC(C)(C)C(=O)N[C@@](CC)(CCC)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)CO
InChI InChI=1S/C65H108N14O15/c1-13-16-17-18-22-27-51(84)75-64(11,12)61(94)79-35-23-26-47(79)57(90)72-46(37-41-24-20-19-21-25-41)56(89)77-62(7,8)58(91)73-44(29-32-49(67)82)54(87)71-45(30-33-50(68)83)55(88)76-63(9,10)59(92)78-65(15-3,34-14-2)60(93)74-43(28-31-48(66)81)53(86)69-40(6)52(85)70-42(38-80)36-39(4)5/h19-21,24-25,39-40,42-47,80H,13-18,22-23,26-38H2,1-12H3,(H2,66,81)(H2,67,82)(H2,68,83)(H,69,86)(H,70,85)(H,71,87)(H,72,90)(H,73,91)(H,74,93)(H,75,84)(H,76,88)(H,77,89)(H,78,92)/t40-,42-,43-,44-,45-,46-,47-,65-/m0/s1
InChI Key LWAKAKAXTDCGEV-LVWHMPNSSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C65H108N14O15
Molecular Weight 1325.60 g/mol
Exact Mass 1324.81185879 g/mol
Topological Polar Surface Area (TPSA) 461.00 Ų
XlogP 1.60
Atomic LogP (AlogP) 0.09
H-Bond Acceptor 15
H-Bond Donor 14
Rotatable Bonds 43

Synonyms

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RefChem:154152
CHEBI:218882

2D Structure

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2D Structure of LP237-F8

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9398 93.98%
Caco-2 - 0.8623 86.23%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Lysosomes 0.6146 61.46%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8426 84.26%
OATP1B3 inhibitior + 0.9375 93.75%
MATE1 inhibitior - 0.8812 88.12%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9740 97.40%
P-glycoprotein inhibitior + 0.7426 74.26%
P-glycoprotein substrate + 0.8921 89.21%
CYP3A4 substrate + 0.7371 73.71%
CYP2C9 substrate - 0.7891 78.91%
CYP2D6 substrate - 0.8322 83.22%
CYP3A4 inhibition + 0.6239 62.39%
CYP2C9 inhibition - 0.8422 84.22%
CYP2C19 inhibition - 0.7120 71.20%
CYP2D6 inhibition - 0.8115 81.15%
CYP1A2 inhibition - 0.9235 92.35%
CYP2C8 inhibition + 0.6818 68.18%
CYP inhibitory promiscuity - 0.9451 94.51%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.6553 65.53%
Eye corrosion - 0.9872 98.72%
Eye irritation - 0.8960 89.60%
Skin irritation - 0.7872 78.72%
Skin corrosion - 0.8968 89.68%
Ames mutagenesis - 0.8000 80.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6926 69.26%
Micronuclear + 0.6600 66.00%
Hepatotoxicity - 0.5218 52.18%
skin sensitisation - 0.8814 88.14%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.8306 83.06%
Acute Oral Toxicity (c) III 0.6657 66.57%
Estrogen receptor binding + 0.5498 54.98%
Androgen receptor binding + 0.7519 75.19%
Thyroid receptor binding + 0.7092 70.92%
Glucocorticoid receptor binding + 0.7922 79.22%
Aromatase binding + 0.7742 77.42%
PPAR gamma + 0.7809 78.09%
Honey bee toxicity - 0.7843 78.43%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6632 66.32%
Fish aquatic toxicity + 0.8897 88.97%

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%
CHEMBL230 P35354 Cyclooxygenase-2 99.87% 89.63%
CHEMBL3837 P07711 Cathepsin L 99.30% 96.61%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 99.25% 91.81%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 98.84% 98.33%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 98.65% 97.64%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.23% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.84% 93.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.62% 99.17%
CHEMBL221 P23219 Cyclooxygenase-1 97.10% 90.17%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 96.94% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 96.48% 82.69%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 96.34% 97.14%
CHEMBL2514 O95665 Neurotensin receptor 2 95.35% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.08% 97.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 94.68% 96.47%
CHEMBL4227 P25090 Lipoxin A4 receptor 94.25% 100.00%
CHEMBL4123 P30989 Neurotensin receptor 1 93.83% 96.67%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 93.30% 97.23%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 92.98% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 92.62% 93.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 92.28% 97.29%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 92.01% 98.24%
CHEMBL340 P08684 Cytochrome P450 3A4 91.75% 91.19%
CHEMBL3024 P53350 Serine/threonine-protein kinase PLK1 90.92% 97.43%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.83% 97.25%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 90.65% 96.67%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.60% 95.89%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 88.85% 92.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.76% 95.56%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 88.08% 95.17%
CHEMBL259 P32245 Melanocortin receptor 4 87.18% 95.38%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.37% 91.11%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 86.31% 96.03%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 86.11% 97.50%
CHEMBL2327 P21452 Neurokinin 2 receptor 85.28% 98.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.84% 90.71%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 84.44% 98.94%
CHEMBL1255126 O15151 Protein Mdm4 84.31% 90.20%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.26% 97.50%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 83.68% 87.16%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.65% 92.86%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 83.14% 100.00%
CHEMBL1873 P00750 Tissue-type plasminogen activator 82.35% 93.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.17% 96.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 82.00% 95.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.36% 96.90%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 81.21% 88.42%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.49% 93.03%
CHEMBL5028 O14672 ADAM10 80.12% 97.50%
CHEMBL220 P22303 Acetylcholinesterase 80.02% 94.45%

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 10102941
LOTUS LTS0179446
wikiData Q77567122