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(2S)-N-[(1S)-1-[[(1S)-1-(acetylcarbamoyl)-4-guanidino-butyl]carbamoyl]-4-guanidino-butyl]-5-guanidino-2-[[(2S)-5-guanidino-2-[[(2S)-5-guanidino-2-[[(2S)-5-guanidino-2-[[(2S)-5-guanidino-2-[[(2S)-5-guanidino-2-[[(2S)-5-guanidino-2-hydroxy-pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanamide

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 6194c298-dd79-4935-b685-a9df0569ba3f
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (2S)-N-[(2S)-1-[[(2S)-1-acetamido-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-hydroxypentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanamide
SMILES (Canonical) CC(=O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)O
SMILES (Isomeric) CC(=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)O
InChI InChI=1S/C56H112N36O11/c1-29(93)84-39(95)30(11-2-20-75-48(57)58)85-40(96)31(12-3-21-76-49(59)60)86-41(97)32(13-4-22-77-50(61)62)87-42(98)33(14-5-23-78-51(63)64)88-43(99)34(15-6-24-79-52(65)66)89-44(100)35(16-7-25-80-53(67)68)90-45(101)36(17-8-26-81-54(69)70)91-46(102)37(18-9-27-82-55(71)72)92-47(103)38(94)19-10-28-83-56(73)74/h30-38,94H,2-28H2,1H3,(H,85,96)(H,86,97)(H,87,98)(H,88,99)(H,89,100)(H,90,101)(H,91,102)(H,92,103)(H4,57,58,75)(H4,59,60,76)(H4,61,62,77)(H4,63,64,78)(H4,65,66,79)(H4,67,68,80)(H4,69,70,81)(H4,71,72,82)(H4,73,74,83)(H,84,93,95)/t30-,31-,32-,33-,34-,35-,36-,37-,38-/m0/s1
InChI Key BQBYFXPRRYAIMP-IWLMWFOOSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C56H112N36O11
Molecular Weight 1465.70 g/mol
Exact Mass 1464.93112854 g/mol
Topological Polar Surface Area (TPSA) 879.00 Ų
XlogP -13.70
Atomic LogP (AlogP) -13.63
H-Bond Acceptor 20
H-Bond Donor 28
Rotatable Bonds 53

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S)-N-[(1S)-1-[[(1S)-1-(acetylcarbamoyl)-4-guanidino-butyl]carbamoyl]-4-guanidino-butyl]-5-guanidino-2-[[(2S)-5-guanidino-2-[[(2S)-5-guanidino-2-[[(2S)-5-guanidino-2-[[(2S)-5-guanidino-2-[[(2S)-5-guanidino-2-[[(2S)-5-guanidino-2-hydroxy-pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5754 57.54%
Caco-2 - 0.8557 85.57%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.7813 78.13%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9261 92.61%
OATP1B3 inhibitior + 0.9461 94.61%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8387 83.87%
P-glycoprotein inhibitior + 0.7424 74.24%
P-glycoprotein substrate + 0.6168 61.68%
CYP3A4 substrate + 0.5296 52.96%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8223 82.23%
CYP3A4 inhibition - 0.8819 88.19%
CYP2C9 inhibition - 0.8766 87.66%
CYP2C19 inhibition - 0.8638 86.38%
CYP2D6 inhibition - 0.9268 92.68%
CYP1A2 inhibition - 0.8678 86.78%
CYP2C8 inhibition - 0.9417 94.17%
CYP inhibitory promiscuity - 0.9910 99.10%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8211 82.11%
Carcinogenicity (trinary) Non-required 0.6466 64.66%
Eye corrosion - 0.9831 98.31%
Eye irritation - 0.8957 89.57%
Skin irritation - 0.7636 76.36%
Skin corrosion - 0.9056 90.56%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6618 66.18%
Micronuclear + 0.5700 57.00%
Hepatotoxicity - 0.6823 68.23%
skin sensitisation - 0.8839 88.39%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.5444 54.44%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity + 0.8235 82.35%
Acute Oral Toxicity (c) III 0.6603 66.03%
Estrogen receptor binding + 0.6559 65.59%
Androgen receptor binding + 0.5722 57.22%
Thyroid receptor binding + 0.6278 62.78%
Glucocorticoid receptor binding + 0.6368 63.68%
Aromatase binding + 0.7117 71.17%
PPAR gamma + 0.6754 67.54%
Honey bee toxicity - 0.9003 90.03%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.8100 81.00%
Fish aquatic toxicity - 0.9824 98.24%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.91% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.39% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.04% 91.11%
CHEMBL2094135 Q96BI3 Gamma-secretase 93.74% 98.05%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.17% 99.17%
CHEMBL259 P32245 Melanocortin receptor 4 92.03% 95.38%
CHEMBL3837 P07711 Cathepsin L 90.22% 96.61%
CHEMBL4040 P28482 MAP kinase ERK2 90.20% 83.82%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.44% 94.45%
CHEMBL3286 P00749 Urokinase-type plasminogen activator 89.06% 97.88%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 88.41% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.88% 93.56%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 86.19% 98.33%
CHEMBL2185 Q96GD4 Serine/threonine-protein kinase Aurora-B 86.06% 96.80%
CHEMBL2514 O95665 Neurotensin receptor 2 85.62% 100.00%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 85.49% 96.28%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 84.76% 97.29%
CHEMBL3018 Q9Y5Y6 Matriptase 82.98% 98.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.92% 96.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.75% 97.21%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.69% 90.71%
CHEMBL4608 P33032 Melanocortin receptor 5 82.23% 97.00%
CHEMBL340 P08684 Cytochrome P450 3A4 81.41% 91.19%
CHEMBL3308 P55212 Caspase-6 81.09% 97.56%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.02% 89.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.87% 94.33%

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.
Asparagus officinalis
Medicago sativa
Pinellia ternata
Pseudostellaria heterophylla
Trigonella foenum-graecum

Cross-Links

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PubChem 49769220
NPASS NPC63318