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Jahanane

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 129f274a-3d0d-4352-ae9e-07b44bdbca8b
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-dimethyldecanoyl]-methylamino]propanoyl]-N-methylpyrrolidine-2-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C60H98N8O9/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/h20,22-23,28-29,38-43,46-52H,17-19,21,24-27,30-37H2,1-16H3/t41-,42+,43-,46-,47-,48-,49-,50-,51-,52-/m0/s1
InChI Key YXLLSDGWDOATCZ-CMRAMGONSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C60H98N8O9
Molecular Weight 1075.50 g/mol
Exact Mass 1074.74567673 g/mol
Topological Polar Surface Area (TPSA) 180.00 Ų
XlogP 9.10
Atomic LogP (AlogP) 6.55
H-Bond Acceptor 9
H-Bond Donor 0
Rotatable Bonds 26

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Jahanane

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9301 93.01%
Caco-2 - 0.8553 85.53%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6526 65.26%
OATP2B1 inhibitior - 0.8595 85.95%
OATP1B1 inhibitior + 0.8556 85.56%
OATP1B3 inhibitior + 0.9362 93.62%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9873 98.73%
P-glycoprotein inhibitior + 0.7478 74.78%
P-glycoprotein substrate + 0.8288 82.88%
CYP3A4 substrate + 0.7044 70.44%
CYP2C9 substrate - 0.5929 59.29%
CYP2D6 substrate - 0.8192 81.92%
CYP3A4 inhibition + 0.5327 53.27%
CYP2C9 inhibition - 0.7292 72.92%
CYP2C19 inhibition + 0.6493 64.93%
CYP2D6 inhibition - 0.8924 89.24%
CYP1A2 inhibition - 0.8716 87.16%
CYP2C8 inhibition + 0.5579 55.79%
CYP inhibitory promiscuity - 0.7580 75.80%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6729 67.29%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.8985 89.85%
Skin irritation - 0.7840 78.40%
Skin corrosion - 0.8546 85.46%
Ames mutagenesis - 0.7837 78.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7182 71.82%
Micronuclear - 0.5200 52.00%
Hepatotoxicity + 0.5460 54.60%
skin sensitisation - 0.9149 91.49%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.8832 88.32%
Acute Oral Toxicity (c) III 0.7759 77.59%
Estrogen receptor binding + 0.7899 78.99%
Androgen receptor binding + 0.7605 76.05%
Thyroid receptor binding + 0.6471 64.71%
Glucocorticoid receptor binding + 0.7612 76.12%
Aromatase binding + 0.6447 64.47%
PPAR gamma + 0.8007 80.07%
Honey bee toxicity - 0.8078 80.78%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6600 66.00%
Fish aquatic toxicity + 0.8611 86.11%

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 99.88% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.98% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 98.50% 90.17%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 95.94% 98.33%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.70% 97.64%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.60% 93.56%
CHEMBL2514 O95665 Neurotensin receptor 2 92.01% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.09% 99.17%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 90.65% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.32% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.80% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.51% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.38% 90.71%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.81% 93.00%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 86.45% 96.37%
CHEMBL3202 P48147 Prolyl endopeptidase 86.44% 90.65%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.36% 95.56%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 85.65% 91.81%
CHEMBL1978 P11511 Cytochrome P450 19A1 85.61% 91.76%
CHEMBL5203 P33316 dUTP pyrophosphatase 85.08% 99.18%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 84.93% 92.86%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.33% 96.47%
CHEMBL1907599 P05556 Integrin alpha-4/beta-1 84.24% 92.86%
CHEMBL2327 P21452 Neurokinin 2 receptor 84.10% 98.89%
CHEMBL230 P35354 Cyclooxygenase-2 82.34% 89.63%
CHEMBL5805 Q9NR97 Toll-like receptor 8 81.62% 96.25%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 81.00% 97.50%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 80.57% 94.62%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 80.52% 91.11%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 80.09% 100.00%

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 139591454
LOTUS LTS0195213
wikiData Q104203145