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(2S)-2-[[(2R,3R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[(2R,3R)-2-[[(2R,3R)-2-[[(2S,3S,4R)-5-amino-2-[[(2R,3R,4S)-7-(diaminomethylideneamino)-2,3-dihydroxy-4-[[(2R)-2-[[(2R,3R,4R)-3-hydroxy-2,4,6-trimethylheptanoyl]amino]propanoyl]amino]heptanoyl]amino]-3,4-dimethyl-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]-methylamino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)-3-methoxypropanoyl]-methylamino]propanoic acid

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 19b62c2f-f825-4c79-b331-94244e1fd460
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (2S)-2-[[(2R,3R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[(2R,3R)-2-[[(2R,3R)-2-[[(2S,3S,4R)-5-amino-2-[[(2R,3R,4S)-7-(diaminomethylideneamino)-2,3-dihydroxy-4-[[(2R)-2-[[(2R,3R,4R)-3-hydroxy-2,4,6-trimethylheptanoyl]amino]propanoyl]amino]heptanoyl]amino]-3,4-dimethyl-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]-methylamino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)-3-methoxypropanoyl]-methylamino]propanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C68H118N18O21/c1-30(2)28-32(5)51(91)35(8)56(95)77-36(9)57(96)78-42(18-16-26-75-67(71)72)52(92)53(93)63(102)81-47(33(6)34(7)55(70)94)60(99)82-49(39(12)88)62(101)83-48(38(11)87)61(100)79-43(19-17-27-76-68(73)74)58(97)80-44(29-31(3)4)64(103)86(14)45(24-25-46(69)90)59(98)84-50(65(104)85(13)37(10)66(105)106)54(107-15)40-20-22-41(89)23-21-40/h20-23,30-39,42-45,47-54,87-89,91-93H,16-19,24-29H2,1-15H3,(H2,69,90)(H2,70,94)(H,77,95)(H,78,96)(H,79,100)(H,80,97)(H,81,102)(H,82,99)(H,83,101)(H,84,98)(H,105,106)(H4,71,72,75)(H4,73,74,76)/t32-,33+,34-,35-,36-,37+,38-,39-,42+,43-,44+,45+,47+,48-,49-,50-,51-,52-,53-,54-/m1/s1
InChI Key OOUGOQQGAZDXOJ-JCNZIVOJSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C68H118N18O21
Molecular Weight 1523.80 g/mol
Exact Mass 1522.87189284 g/mol
Topological Polar Surface Area (TPSA) 656.00 Ų
XlogP -4.20
Atomic LogP (AlogP) -5.92
H-Bond Acceptor 22
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 (2S)-2-[[(2R,3R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[(2R,3R)-2-[[(2R,3R)-2-[[(2S,3S,4R)-5-amino-2-[[(2R,3R,4S)-7-(diaminomethylideneamino)-2,3-dihydroxy-4-[[(2R)-2-[[(2R,3R,4R)-3-hydroxy-2,4,6-trimethylheptanoyl]amino]propanoyl]amino]heptanoyl]amino]-3,4-dimethyl-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]-methylamino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)-3-methoxypropanoyl]-methylamino]propanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6147 61.47%
Caco-2 - 0.8607 86.07%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.5620 56.20%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8204 82.04%
OATP1B3 inhibitior + 0.9342 93.42%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9210 92.10%
P-glycoprotein inhibitior + 0.7419 74.19%
P-glycoprotein substrate + 0.8761 87.61%
CYP3A4 substrate + 0.7396 73.96%
CYP2C9 substrate + 0.5992 59.92%
CYP2D6 substrate - 0.8341 83.41%
CYP3A4 inhibition - 0.8929 89.29%
CYP2C9 inhibition - 0.7974 79.74%
CYP2C19 inhibition - 0.7761 77.61%
CYP2D6 inhibition - 0.8828 88.28%
CYP1A2 inhibition - 0.8464 84.64%
CYP2C8 inhibition + 0.7931 79.31%
CYP inhibitory promiscuity - 0.9785 97.85%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.6438 64.38%
Eye corrosion - 0.9855 98.55%
Eye irritation - 0.8954 89.54%
Skin irritation - 0.7801 78.01%
Skin corrosion - 0.9295 92.95%
Ames mutagenesis - 0.6370 63.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7162 71.62%
Micronuclear + 0.7400 74.00%
Hepatotoxicity - 0.5019 50.19%
skin sensitisation - 0.8427 84.27%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.5456 54.56%
Acute Oral Toxicity (c) III 0.6215 62.15%
Estrogen receptor binding - 0.5191 51.91%
Androgen receptor binding + 0.7522 75.22%
Thyroid receptor binding + 0.7885 78.85%
Glucocorticoid receptor binding + 0.8286 82.86%
Aromatase binding + 0.8131 81.31%
PPAR gamma + 0.7819 78.19%
Honey bee toxicity - 0.6432 64.32%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity - 0.4655 46.55%

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 99.60% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.51% 96.09%
CHEMBL3837 P07711 Cathepsin L 99.44% 96.61%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.30% 99.17%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 96.96% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 95.61% 93.56%
CHEMBL236 P41143 Delta opioid receptor 95.18% 99.35%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 95.15% 96.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.47% 91.11%
CHEMBL2514 O95665 Neurotensin receptor 2 93.30% 100.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 92.43% 95.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.36% 95.56%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 90.98% 93.10%
CHEMBL1255126 O15151 Protein Mdm4 90.93% 90.20%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.78% 100.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 90.58% 98.05%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.51% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.31% 95.89%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 90.29% 96.67%
CHEMBL221 P23219 Cyclooxygenase-1 90.18% 90.17%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 89.68% 97.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.78% 97.09%
CHEMBL4040 P28482 MAP kinase ERK2 87.33% 83.82%
CHEMBL4072 P07858 Cathepsin B 87.31% 93.67%
CHEMBL340 P08684 Cytochrome P450 3A4 86.57% 91.19%
CHEMBL301 P24941 Cyclin-dependent kinase 2 85.35% 91.23%
CHEMBL3286 P00749 Urokinase-type plasminogen activator 83.42% 97.88%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.37% 93.00%
CHEMBL2243 O00519 Anandamide amidohydrolase 81.76% 97.53%
CHEMBL3776 Q14790 Caspase-8 81.06% 97.06%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.98% 96.90%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 80.66% 98.94%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.61% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 80.14% 94.73%

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 102145390
LOTUS LTS0005756
wikiData Q105195600