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Rhodopeptin C1

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 cc09f64f-c608-48ce-893f-068249abca7d
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (3S,6S)-6-(3-aminopropyl)-13-(7-methylnonyl)-3-propan-2-yl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
SMILES (Canonical) CCC(C)CCCCCCC1CC(=O)NCC(=O)NC(C(=O)NC(C(=O)N1)C(C)C)CCCN
SMILES (Isomeric) CCC(C)CCCCCCC1CC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C(C)C)CCCN
InChI InChI=1S/C25H47N5O4/c1-5-18(4)11-8-6-7-9-12-19-15-21(31)27-16-22(32)29-20(13-10-14-26)24(33)30-23(17(2)3)25(34)28-19/h17-20,23H,5-16,26H2,1-4H3,(H,27,31)(H,28,34)(H,29,32)(H,30,33)/t18?,19?,20-,23-/m0/s1
InChI Key BCORRXOGBNOQQU-NWEKGRFWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C25H47N5O4
Molecular Weight 481.70 g/mol
Exact Mass 481.36280500 g/mol
Topological Polar Surface Area (TPSA) 142.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 1.74
H-Bond Acceptor 5
H-Bond Donor 5
Rotatable Bonds 12

Synonyms

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CHEBI:189272
(3S,6S)-6-(3-aminopropyl)-13-(7-methylnonyl)-3-propan-2-yl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
(3S,6S)-6-(3-aminopropyl)-3-isopropyl-13-(7-methylnonyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone

2D Structure

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2D Structure of Rhodopeptin C1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8980 89.80%
Caco-2 - 0.8097 80.97%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.4303 43.03%
OATP2B1 inhibitior - 0.5669 56.69%
OATP1B1 inhibitior + 0.9108 91.08%
OATP1B3 inhibitior + 0.9212 92.12%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.7436 74.36%
P-glycoprotein inhibitior + 0.6586 65.86%
P-glycoprotein substrate + 0.8552 85.52%
CYP3A4 substrate + 0.5758 57.58%
CYP2C9 substrate - 0.6031 60.31%
CYP2D6 substrate - 0.7732 77.32%
CYP3A4 inhibition - 0.9482 94.82%
CYP2C9 inhibition - 0.8939 89.39%
CYP2C19 inhibition - 0.8617 86.17%
CYP2D6 inhibition - 0.9221 92.21%
CYP1A2 inhibition - 0.9232 92.32%
CYP2C8 inhibition - 0.6445 64.45%
CYP inhibitory promiscuity - 0.9861 98.61%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6591 65.91%
Eye corrosion - 0.9776 97.76%
Eye irritation - 0.9172 91.72%
Skin irritation - 0.7763 77.63%
Skin corrosion - 0.9157 91.57%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6131 61.31%
Micronuclear + 0.5800 58.00%
Hepatotoxicity + 0.5729 57.29%
skin sensitisation - 0.8738 87.38%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.7152 71.52%
Estrogen receptor binding + 0.6060 60.60%
Androgen receptor binding + 0.5535 55.35%
Thyroid receptor binding + 0.5331 53.31%
Glucocorticoid receptor binding + 0.5488 54.88%
Aromatase binding + 0.6037 60.37%
PPAR gamma + 0.5461 54.61%
Honey bee toxicity - 0.8865 88.65%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity - 0.5143 51.43%

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 98.39% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.04% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 96.21% 95.93%
CHEMBL2996 Q05655 Protein kinase C delta 95.76% 97.79%
CHEMBL220 P22303 Acetylcholinesterase 95.68% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.64% 97.09%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 95.47% 97.29%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 95.23% 89.34%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.09% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 94.99% 94.75%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.87% 91.11%
CHEMBL299 P17252 Protein kinase C alpha 92.10% 98.03%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.62% 90.71%
CHEMBL4581 P52732 Kinesin-like protein 1 91.03% 93.18%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.97% 90.08%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.27% 97.25%
CHEMBL255 P29275 Adenosine A2b receptor 89.68% 98.59%
CHEMBL3038469 P24941 CDK2/Cyclin A 88.51% 91.38%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 88.16% 97.23%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 87.14% 92.86%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 85.76% 90.24%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.73% 95.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.60% 100.00%
CHEMBL202 P00374 Dihydrofolate reductase 84.55% 89.92%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.29% 95.56%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 83.93% 96.11%
CHEMBL1907589 P17787 Neuronal acetylcholine receptor; alpha4/beta2 83.37% 94.55%
CHEMBL3310 Q96DB2 Histone deacetylase 11 83.26% 88.56%
CHEMBL3524 P56524 Histone deacetylase 4 83.08% 92.97%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.03% 96.47%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.89% 91.71%
CHEMBL325 Q13547 Histone deacetylase 1 81.82% 95.92%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.34% 93.56%

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 484985
LOTUS LTS0053446
wikiData Q105100481