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Jahanene

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 e044b39c-9c57-48bb-8f06-cc7a49523dc3
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-[[(2R,4S)-2,4-dimethyldec-9-enoyl]-methylamino]propanoyl]-N-methylpyrrolidine-2-carboxamide
SMILES (Canonical) CC(C)C(C(=O)N(C)C(C(C)C)C(=O)N(C)C(C(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)N2CCCC2C(=O)N3CCCC3C(=O)C)N(C)C(=O)C4CCCN4C(=O)C(C)N(C)C(=O)C(C)CC(C)CCCCC=C
SMILES (Isomeric) C[C@@H](CCCCC=C)C[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](CC2=CC=CC=C2)C(=O)N3CCC[C@H]3C(=O)N4CCC[C@H]4C(=O)C
InChI InChI=1S/C60H96N8O9/c1-17-18-19-21-27-41(8)36-42(9)53(70)61(12)43(10)54(71)67-34-25-31-47(67)55(72)63(14)51(39(4)5)59(76)65(16)52(40(6)7)60(77)64(15)50(38(2)3)58(75)62(13)49(37-45-28-22-20-23-29-45)57(74)68-35-26-32-48(68)56(73)66-33-24-30-46(66)44(11)69/h17,20,22-23,28-29,38-43,46-52H,1,18-19,21,24-27,30-37H2,2-16H3/t41-,42+,43-,46-,47-,48-,49-,50-,51-,52-/m0/s1
InChI Key TUXBGEXEMQTLAI-CMRAMGONSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C60H96N8O9
Molecular Weight 1073.50 g/mol
Exact Mass 1072.73002667 g/mol
Topological Polar Surface Area (TPSA) 180.00 Ų
XlogP 8.60
Atomic LogP (AlogP) 6.32
H-Bond Acceptor 9
H-Bond Donor 0
Rotatable Bonds 26

Synonyms

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(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-[[(2R,4S)-2,4-dimethyldec-9-enoyl]-methylamino]propanoyl]-N-methylpyrrolidine-2-carboxamide
(2S)-N-((2S)-1-(((2S)-1-(((2S)-1-(((2S)-1-((2S)-2-((2S)-2-acetylpyrrolidine-1-carbonyl)pyrrolidin-1-yl)-1-oxo-3-phenylpropan-2-yl)-methylamino)-3-methyl-1-oxobutan-2-yl)-methylamino)-3-methyl-1-oxobutan-2-yl)-methylamino)-3-methyl-1-oxobutan-2-yl)-1-((2S)-2-(((2R,4S)-2,4-dimethyldec-9-enoyl)-methylamino)propanoyl)-N-methylpyrrolidine-2-carboxamide
RefChem:150319
(S)-N-((S)-1-(((S)-1-(((S)-1-(((S)-1-((S)-2-((S)-2-acetylpyrrolidine-1-carbonyl)pyrrolidin-1-yl)-1-oxo-3-phenylpropan-2-yl)(methyl)amino)-3-methyl-1-oxobutan-2-yl)(methyl)amino)-3-methyl-1-oxobutan-2-yl)(methyl)amino)-3-methyl-1-oxobutan-2-yl)-N-methyl-1-((S)-2-((2R,4S)-N,2,4-trimethyldec-9-enamido)propanoyl)pyrrolidine-2-carboxamide
Jahanene (ene)
CHEBI:219209
DTXSID701334512
(2S)-N-[(2S)-1-{[(2S)-1-{[(2S)-1-{[(2S)-1-{(2S)-2-[(2S)-2-Acetylpyrrolidine-1-carbonyl]pyrrolidin-1-yl}-1-oxo-3-phenylpropan-2-yl](methyl)amino}-3-methyl-1-oxobutan-2-yl](methyl)amino}-3-methyl-1-oxobutan-2-yl](methyl)amino}-3-methyl-1-oxobutan-2-yl]-1-{N-[(2R,4S)-2,4-dimethyldec-9-enoyl]-N-methyl-L-alanyl}-N-methylpyrrolidine-2-carboxamide

2D Structure

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2D Structure of Jahanene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8965 89.65%
Caco-2 - 0.8559 85.59%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.6007 60.07%
OATP2B1 inhibitior - 0.8584 85.84%
OATP1B1 inhibitior + 0.8536 85.36%
OATP1B3 inhibitior + 0.9323 93.23%
MATE1 inhibitior - 0.8831 88.31%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9869 98.69%
P-glycoprotein inhibitior + 0.7485 74.85%
P-glycoprotein substrate + 0.7889 78.89%
CYP3A4 substrate + 0.7121 71.21%
CYP2C9 substrate - 0.6000 60.00%
CYP2D6 substrate - 0.8287 82.87%
CYP3A4 inhibition + 0.6791 67.91%
CYP2C9 inhibition - 0.7303 73.03%
CYP2C19 inhibition + 0.5949 59.49%
CYP2D6 inhibition - 0.8723 87.23%
CYP1A2 inhibition - 0.8729 87.29%
CYP2C8 inhibition + 0.5950 59.50%
CYP inhibitory promiscuity - 0.7677 76.77%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6361 63.61%
Eye corrosion - 0.9857 98.57%
Eye irritation - 0.8986 89.86%
Skin irritation - 0.7485 74.85%
Skin corrosion - 0.8577 85.77%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7358 73.58%
Micronuclear - 0.5000 50.00%
Hepatotoxicity - 0.5005 50.05%
skin sensitisation - 0.8940 89.40%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.8987 89.87%
Acute Oral Toxicity (c) III 0.7617 76.17%
Estrogen receptor binding + 0.8097 80.97%
Androgen receptor binding + 0.7497 74.97%
Thyroid receptor binding + 0.6468 64.68%
Glucocorticoid receptor binding + 0.7687 76.87%
Aromatase binding + 0.6382 63.82%
PPAR gamma + 0.8088 80.88%
Honey bee toxicity - 0.7226 72.26%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9512 95.12%

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 99.78% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.47% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 98.19% 90.17%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 95.36% 98.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.52% 95.89%
CHEMBL2514 O95665 Neurotensin receptor 2 91.80% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.93% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.47% 93.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 90.36% 97.64%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.07% 96.47%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.53% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.37% 99.17%
CHEMBL5203 P33316 dUTP pyrophosphatase 87.96% 99.18%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.79% 91.11%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.38% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.06% 93.56%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 86.32% 91.43%
CHEMBL1907599 P05556 Integrin alpha-4/beta-1 86.32% 92.86%
CHEMBL3202 P48147 Prolyl endopeptidase 85.68% 90.65%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 85.63% 96.37%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.49% 90.71%
CHEMBL3492 P49721 Proteasome Macropain subunit 84.13% 90.24%
CHEMBL237 P41145 Kappa opioid receptor 83.47% 98.10%
CHEMBL340 P08684 Cytochrome P450 3A4 83.28% 91.19%
CHEMBL4208 P20618 Proteasome component C5 83.24% 90.00%
CHEMBL3902 P09211 Glutathione S-transferase Pi 82.29% 93.81%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 80.88% 94.62%
CHEMBL2327 P21452 Neurokinin 2 receptor 80.48% 98.89%

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 139591455
LOTUS LTS0210589
wikiData Q104203147