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6-amino-2-[[2-[[(2S)-2-[[6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-5-amino-2-[[2-[[(E)-2-[[(2S,3S)-2-hydroxy-3-methylpentanoyl]amino]but-2-enoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-[(2R)-1-[[1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]hexanamide

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 634f027a-fa62-4a6f-9e47-483e3d0aa718
Taxonomy Organic Polymers > Polypeptides
IUPAC Name 6-amino-2-[[2-[[(2S)-2-[[6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-5-amino-2-[[2-[[(E)-2-[[(2S,3S)-2-hydroxy-3-methylpentanoyl]amino]but-2-enoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-[(2R)-1-[[1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]hexanamide
SMILES (Canonical) CCC(C)C(C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC(C)C)C(=O)NC(CO)C(C)C)NC(=O)C(CCCN)NC(=O)C(CC(C)C)NC(=O)C(=CC)NC(=O)C(C(C)CC)O
SMILES (Isomeric) CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)NC(CCCCN)C(=O)N[C@@H](C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)N[C@H](CC1=CC=C(C=C1)O)C(=O)NC(CC(C)C)C(=O)N[C@H](CO)C(C)C)NC(=O)[C@@H](CCCN)NC(=O)C(CC(C)C)NC(=O)/C(=C\C)/NC(=O)[C@H]([C@@H](C)CC)O
InChI InChI=1S/C80H142N16O16/c1-20-50(18)66(96-71(103)57(30-27-37-83)86-72(104)58(38-43(4)5)88-68(100)54(22-3)84-80(112)67(99)51(19)21-2)79(111)95-65(49(16)17)78(110)94-64(48(14)15)76(108)87-56(29-24-26-36-82)70(102)93-63(47(12)13)77(109)91-60(40-45(8)9)73(105)85-55(28-23-25-35-81)69(101)90-61(41-52-31-33-53(98)34-32-52)75(107)89-59(39-44(6)7)74(106)92-62(42-97)46(10)11/h22,31-34,43-51,55-67,97-99H,20-21,23-30,35-42,81-83H2,1-19H3,(H,84,112)(H,85,105)(H,86,104)(H,87,108)(H,88,100)(H,89,107)(H,90,101)(H,91,109)(H,92,106)(H,93,102)(H,94,110)(H,95,111)(H,96,103)/b54-22+/t50-,51-,55?,56?,57+,58?,59?,60?,61+,62+,63-,64-,65-,66-,67-/m0/s1
InChI Key OUGJGNKKLVPBBE-XOWHIZSUSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C80H142N16O16
Molecular Weight 1584.10 g/mol
Exact Mass 1583.07897251 g/mol
Topological Polar Surface Area (TPSA) 517.00 Ų
XlogP 7.10
Atomic LogP (AlogP) 1.98
H-Bond Acceptor 19
H-Bond Donor 19
Rotatable Bonds 54

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-amino-2-[[2-[[(2S)-2-[[6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-5-amino-2-[[2-[[(E)-2-[[(2S,3S)-2-hydroxy-3-methylpentanoyl]amino]but-2-enoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-[(2R)-1-[[1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]hexanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9819 98.19%
Caco-2 - 0.8609 86.09%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7148 71.48%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8656 86.56%
OATP1B3 inhibitior + 0.9386 93.86%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9705 97.05%
P-glycoprotein inhibitior + 0.7418 74.18%
P-glycoprotein substrate + 0.8675 86.75%
CYP3A4 substrate + 0.6767 67.67%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8098 80.98%
CYP3A4 inhibition + 0.6420 64.20%
CYP2C9 inhibition - 0.8170 81.70%
CYP2C19 inhibition - 0.7346 73.46%
CYP2D6 inhibition - 0.7702 77.02%
CYP1A2 inhibition - 0.8742 87.42%
CYP2C8 inhibition + 0.6581 65.81%
CYP inhibitory promiscuity - 0.9186 91.86%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7611 76.11%
Carcinogenicity (trinary) Non-required 0.6441 64.41%
Eye corrosion - 0.9873 98.73%
Eye irritation - 0.8955 89.55%
Skin irritation - 0.7595 75.95%
Skin corrosion - 0.9186 91.86%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7064 70.64%
Micronuclear + 0.5600 56.00%
Hepatotoxicity + 0.5261 52.61%
skin sensitisation - 0.8483 84.83%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.5910 59.10%
Acute Oral Toxicity (c) III 0.7278 72.78%
Estrogen receptor binding + 0.5952 59.52%
Androgen receptor binding + 0.7658 76.58%
Thyroid receptor binding + 0.6616 66.16%
Glucocorticoid receptor binding + 0.7797 77.97%
Aromatase binding + 0.7644 76.44%
PPAR gamma + 0.7772 77.72%
Honey bee toxicity - 0.8412 84.12%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9068 90.68%

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
CHEMBL3837 P07711 Cathepsin L 99.91% 96.61%
CHEMBL2581 P07339 Cathepsin D 99.86% 98.95%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 97.92% 97.23%
CHEMBL2514 O95665 Neurotensin receptor 2 97.67% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.52% 99.17%
CHEMBL4072 P07858 Cathepsin B 97.38% 93.67%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.36% 93.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.79% 96.09%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 95.86% 100.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 92.89% 98.05%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.81% 91.11%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 91.39% 97.29%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.21% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.07% 95.56%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 90.59% 91.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.44% 100.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 90.27% 97.21%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 89.68% 93.10%
CHEMBL242 Q92731 Estrogen receptor beta 89.66% 98.35%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 88.96% 85.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 88.92% 98.33%
CHEMBL1255126 O15151 Protein Mdm4 88.22% 90.20%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.92% 94.45%
CHEMBL4581 P52732 Kinesin-like protein 1 87.60% 93.18%
CHEMBL301 P24941 Cyclin-dependent kinase 2 87.56% 91.23%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.97% 96.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.77% 96.90%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 84.98% 89.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.92% 95.89%
CHEMBL3492 P49721 Proteasome Macropain subunit 84.42% 90.24%
CHEMBL2163183 Q9NXA8 NAD-dependent protein deacylase sirtuin-5, mitochondrial 84.22% 96.53%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.22% 95.50%
CHEMBL4123 P30989 Neurotensin receptor 1 84.21% 96.67%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 83.87% 96.67%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.72% 96.95%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 82.82% 98.94%
CHEMBL2095164 P49354 Geranylgeranyl transferase type I 82.76% 92.80%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 81.49% 96.37%
CHEMBL340 P08684 Cytochrome P450 3A4 81.45% 91.19%
CHEMBL3308 P55212 Caspase-6 81.32% 97.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.95% 97.09%

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 11804597
LOTUS LTS0237277
wikiData Q105200048