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Rhodobactin

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 4cc00764-67ca-416b-9a8a-bea0d86c8263
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name N-[5-[[5-(carbamoylamino)-1-[[5-(carbamoylamino)-1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-[(2,3-dihydroxybenzoyl)amino]-5-oxopentyl]-2,3-dihydroxybenzamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H50N10O13/c37-35(57)40-16-4-10-22(32(54)44-23(11-5-17-41-36(38)58)33(55)45-24-12-6-18-46(59)34(24)56)43-31(53)21(42-30(52)20-8-2-14-26(48)28(20)50)9-3-15-39-29(51)19-7-1-13-25(47)27(19)49/h1-2,7-8,13-14,21-24,47-50,59H,3-6,9-12,15-18H2,(H,39,51)(H,42,52)(H,43,53)(H,44,54)(H,45,55)(H3,37,40,57)(H3,38,41,58)
InChI Key QEKUWQJZGMGDSX-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H50N10O13
Molecular Weight 830.80 g/mol
Exact Mass 830.35588169 g/mol
Topological Polar Surface Area (TPSA) 377.00 Ų
XlogP -0.80
Atomic LogP (AlogP) -1.82
H-Bond Acceptor 13
H-Bond Donor 14
Rotatable Bonds 21

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Rhodobactin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5539 55.39%
Caco-2 - 0.8794 87.94%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.4863 48.63%
OATP2B1 inhibitior - 0.5765 57.65%
OATP1B1 inhibitior + 0.9201 92.01%
OATP1B3 inhibitior + 0.9388 93.88%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.5819 58.19%
P-glycoprotein inhibitior + 0.7476 74.76%
P-glycoprotein substrate + 0.9058 90.58%
CYP3A4 substrate + 0.6355 63.55%
CYP2C9 substrate + 0.5888 58.88%
CYP2D6 substrate - 0.8495 84.95%
CYP3A4 inhibition - 0.6595 65.95%
CYP2C9 inhibition - 0.8068 80.68%
CYP2C19 inhibition - 0.7830 78.30%
CYP2D6 inhibition - 0.8940 89.40%
CYP1A2 inhibition - 0.8477 84.77%
CYP2C8 inhibition - 0.7533 75.33%
CYP inhibitory promiscuity - 0.9370 93.70%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7000 70.00%
Carcinogenicity (trinary) Non-required 0.5566 55.66%
Eye corrosion - 0.9831 98.31%
Eye irritation - 0.9039 90.39%
Skin irritation - 0.7541 75.41%
Skin corrosion - 0.9271 92.71%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5393 53.93%
Micronuclear + 0.8900 89.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.8458 84.58%
Respiratory toxicity + 0.9556 95.56%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.7745 77.45%
Acute Oral Toxicity (c) III 0.5995 59.95%
Estrogen receptor binding + 0.7730 77.30%
Androgen receptor binding + 0.6879 68.79%
Thyroid receptor binding + 0.5540 55.40%
Glucocorticoid receptor binding - 0.5192 51.92%
Aromatase binding + 0.5965 59.65%
PPAR gamma + 0.6823 68.23%
Honey bee toxicity - 0.8825 88.25%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity - 0.7356 73.56%

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 99.46% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.94% 96.09%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 96.97% 98.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.78% 91.11%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.90% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.19% 97.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.53% 96.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.42% 94.45%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 90.02% 93.03%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 89.75% 96.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.30% 95.56%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 88.84% 82.86%
CHEMBL2514 O95665 Neurotensin receptor 2 88.63% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.32% 99.23%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 87.97% 83.10%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.94% 90.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.63% 100.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 87.41% 91.81%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.31% 95.89%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 87.06% 95.00%
CHEMBL2073 P07947 Tyrosine-protein kinase YES 86.84% 83.14%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 86.70% 89.33%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 85.01% 96.67%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 83.95% 98.24%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.41% 90.08%
CHEMBL3891 P07384 Calpain 1 83.12% 93.04%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.98% 92.88%
CHEMBL340 P08684 Cytochrome P450 3A4 82.43% 91.19%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.07% 93.00%
CHEMBL3729 P22748 Carbonic anhydrase IV 81.93% 99.23%
CHEMBL5028 O14672 ADAM10 81.71% 97.50%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 81.31% 95.17%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 80.22% 100.00%
CHEMBL1978 P11511 Cytochrome P450 19A1 80.17% 91.76%

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 139586253
LOTUS LTS0013578
wikiData Q77502392