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Rhizocticin A

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 6105320a-c513-45dc-8f7c-dc3cbfb8a690
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name (Z,2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-phosphonopent-3-enoic acid
SMILES (Canonical) C(CC(C(=O)NC(C=CCP(=O)(O)O)C(=O)O)N)CN=C(N)N
SMILES (Isomeric) C(C[C@@H](C(=O)N[C@@H](/C=C\CP(=O)(O)O)C(=O)O)N)CN=C(N)N
InChI InChI=1S/C11H22N5O6P/c12-7(3-1-5-15-11(13)14)9(17)16-8(10(18)19)4-2-6-23(20,21)22/h2,4,7-8H,1,3,5-6,12H2,(H,16,17)(H,18,19)(H4,13,14,15)(H2,20,21,22)/b4-2-/t7-,8-/m0/s1
InChI Key BLNRPHBKOMCMBX-ABXVWLFBSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C11H22N5O6P
Molecular Weight 351.30 g/mol
Exact Mass 351.13077044 g/mol
Topological Polar Surface Area (TPSA) 214.00 Ų
XlogP -6.20
Atomic LogP (AlogP) -2.33
H-Bond Acceptor 5
H-Bond Donor 7
Rotatable Bonds 10

Synonyms

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CHEBI:81400
114301-25-6
CHEMBL2415100
DTXSID101200234
AKOS040747382
C17944
L-arginyl-L-2-amino-5-phosphono-3Z-pentenoic acid
Q27155333
L-Norvaline, L-arginyl-3,4-didehydro-5-phosphono-, (3Z)-
(Z,2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-phosphonopent-3-enoic acid

2D Structure

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2D Structure of Rhizocticin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9347 93.47%
Caco-2 - 0.9180 91.80%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7843 78.43%
OATP2B1 inhibitior - 0.8592 85.92%
OATP1B1 inhibitior + 0.9037 90.37%
OATP1B3 inhibitior + 0.9442 94.42%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.9447 94.47%
P-glycoprotein inhibitior - 0.8735 87.35%
P-glycoprotein substrate - 0.6939 69.39%
CYP3A4 substrate + 0.5262 52.62%
CYP2C9 substrate - 0.8020 80.20%
CYP2D6 substrate - 0.8157 81.57%
CYP3A4 inhibition - 0.8310 83.10%
CYP2C9 inhibition - 0.8572 85.72%
CYP2C19 inhibition - 0.8175 81.75%
CYP2D6 inhibition - 0.9003 90.03%
CYP1A2 inhibition - 0.7459 74.59%
CYP2C8 inhibition - 0.8835 88.35%
CYP inhibitory promiscuity - 0.9929 99.29%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7600 76.00%
Carcinogenicity (trinary) Non-required 0.5341 53.41%
Eye corrosion - 0.9483 94.83%
Eye irritation - 0.9821 98.21%
Skin irritation - 0.7779 77.79%
Skin corrosion - 0.9105 91.05%
Ames mutagenesis + 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8626 86.26%
Micronuclear + 0.7800 78.00%
Hepatotoxicity - 0.7625 76.25%
skin sensitisation - 0.8508 85.08%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.5333 53.33%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.6275 62.75%
Acute Oral Toxicity (c) III 0.6015 60.15%
Estrogen receptor binding - 0.7067 70.67%
Androgen receptor binding - 0.6836 68.36%
Thyroid receptor binding + 0.5132 51.32%
Glucocorticoid receptor binding + 0.5512 55.12%
Aromatase binding - 0.6092 60.92%
PPAR gamma - 0.5117 51.17%
Honey bee toxicity - 0.8027 80.27%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity - 0.7164 71.64%

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 95.63% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.15% 99.17%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 92.81% 97.29%
CHEMBL3286 P00749 Urokinase-type plasminogen activator 92.34% 97.88%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 92.33% 94.01%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.17% 93.56%
CHEMBL236 P41143 Delta opioid receptor 91.81% 99.35%
CHEMBL2514 O95665 Neurotensin receptor 2 91.59% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.27% 91.11%
CHEMBL233 P35372 Mu opioid receptor 91.21% 97.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.02% 94.45%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 89.46% 92.29%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 88.75% 100.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 88.73% 95.17%
CHEMBL1255126 O15151 Protein Mdm4 88.05% 90.20%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.02% 96.95%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.48% 93.00%
CHEMBL221 P23219 Cyclooxygenase-1 86.40% 90.17%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 84.96% 96.03%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.01% 96.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.31% 96.38%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.21% 100.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.17% 97.21%
CHEMBL3837 P07711 Cathepsin L 81.25% 96.61%
CHEMBL340 P08684 Cytochrome P450 3A4 80.54% 91.19%
CHEMBL2581 P07339 Cathepsin D 80.09% 98.95%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.08% 89.50%

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 14061801
LOTUS LTS0039157
wikiData Q27155333