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Rakicidin G

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 208ac35c-0cfc-436c-9439-3da6276384fd
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 2-[(3S,14S,15S)-7,14-dimethyl-11-methylidene-2,5,8,13-tetraoxo-15-pentadecan-2-yl-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl]-2-hydroxyacetamide
SMILES (Canonical) CCCCCCCCCCCCCC(C)C1C(C(=O)NC(=C)C=CC(=O)N(CC(=O)NC(C(=O)O1)C(C(=O)N)O)C)C
SMILES (Isomeric) CCCCCCCCCCCCCC(C)[C@H]1[C@@H](C(=O)NC(=C)C=CC(=O)N(CC(=O)N[C@H](C(=O)O1)C(C(=O)N)O)C)C
InChI InChI=1S/C31H52N4O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-21(2)28-23(4)30(40)33-22(3)18-19-25(37)35(5)20-24(36)34-26(31(41)42-28)27(38)29(32)39/h18-19,21,23,26-28,38H,3,6-17,20H2,1-2,4-5H3,(H2,32,39)(H,33,40)(H,34,36)/t21?,23-,26-,27?,28-/m0/s1
InChI Key WOXCELHTRBXQRH-HOAMPSPYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H52N4O7
Molecular Weight 592.80 g/mol
Exact Mass 592.38360001 g/mol
Topological Polar Surface Area (TPSA) 168.00 Ų
XlogP 6.10
Atomic LogP (AlogP) 2.86
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Rakicidin G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6613 66.13%
Caco-2 - 0.8459 84.59%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Lysosomes 0.4289 42.89%
OATP2B1 inhibitior - 0.7141 71.41%
OATP1B1 inhibitior + 0.8810 88.10%
OATP1B3 inhibitior + 0.8898 88.98%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.5506 55.06%
P-glycoprotein inhibitior + 0.6981 69.81%
P-glycoprotein substrate + 0.7988 79.88%
CYP3A4 substrate + 0.6628 66.28%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8801 88.01%
CYP3A4 inhibition - 0.7256 72.56%
CYP2C9 inhibition - 0.8740 87.40%
CYP2C19 inhibition - 0.8471 84.71%
CYP2D6 inhibition - 0.9120 91.20%
CYP1A2 inhibition - 0.8376 83.76%
CYP2C8 inhibition - 0.7030 70.30%
CYP inhibitory promiscuity - 0.9969 99.69%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.5033 50.33%
Eye corrosion - 0.9819 98.19%
Eye irritation - 0.9297 92.97%
Skin irritation - 0.7572 75.72%
Skin corrosion - 0.9168 91.68%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6561 65.61%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.5376 53.76%
skin sensitisation - 0.8477 84.77%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.6934 69.34%
Acute Oral Toxicity (c) III 0.6472 64.72%
Estrogen receptor binding + 0.6376 63.76%
Androgen receptor binding + 0.6383 63.83%
Thyroid receptor binding - 0.5142 51.42%
Glucocorticoid receptor binding + 0.6490 64.90%
Aromatase binding + 0.6507 65.07%
PPAR gamma + 0.5690 56.90%
Honey bee toxicity - 0.8852 88.52%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5639 56.39%
Fish aquatic toxicity - 0.3641 36.41%

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 99.18% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.46% 97.25%
CHEMBL2581 P07339 Cathepsin D 98.19% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.54% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.43% 94.45%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 93.05% 91.81%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.99% 90.71%
CHEMBL230 P35354 Cyclooxygenase-2 92.51% 89.63%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 91.11% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.94% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.19% 97.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.34% 90.08%
CHEMBL299 P17252 Protein kinase C alpha 88.23% 98.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.15% 95.56%
CHEMBL2996 Q05655 Protein kinase C delta 87.99% 97.79%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.84% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.62% 93.00%
CHEMBL221 P23219 Cyclooxygenase-1 86.40% 90.17%
CHEMBL3310 Q96DB2 Histone deacetylase 11 86.11% 88.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.54% 93.56%
CHEMBL4040 P28482 MAP kinase ERK2 85.50% 83.82%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 85.36% 92.86%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.57% 89.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 82.76% 94.66%
CHEMBL4581 P52732 Kinesin-like protein 1 82.57% 93.18%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 82.27% 95.00%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 81.73% 90.24%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.16% 97.29%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.61% 96.47%

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 139590266
LOTUS LTS0131987
wikiData Q105309733