PlantaeDB Logo
Login Sign-up

Rhodopeptin C2

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

Top
Internal ID e37ff4ac-3bcb-4be2-b24a-f685a344afdf
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (3S,6S,13R)-6-(3-aminopropyl)-3-butan-2-yl-13-(7-methylnonyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H49N5O4/c1-5-18(3)12-9-7-8-10-13-20-16-22(32)28-17-23(33)30-21(14-11-15-27)25(34)31-24(19(4)6-2)26(35)29-20/h18-21,24H,5-17,27H2,1-4H3,(H,28,32)(H,29,35)(H,30,33)(H,31,34)/t18?,19?,20-,21+,24+/m1/s1
InChI Key ITBKUPNSNYDPST-FDAXIJCSSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C26H49N5O4
Molecular Weight 495.70 g/mol
Exact Mass 495.37845506 g/mol
Topological Polar Surface Area (TPSA) 142.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 2.13
H-Bond Acceptor 5
H-Bond Donor 5
Rotatable Bonds 13

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of Rhodopeptin C2

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8489 84.89%
Caco-2 - 0.8068 80.68%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.4099 40.99%
OATP2B1 inhibitior - 0.5652 56.52%
OATP1B1 inhibitior + 0.9096 90.96%
OATP1B3 inhibitior + 0.9240 92.40%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.5969 59.69%
P-glycoprotein inhibitior + 0.6737 67.37%
P-glycoprotein substrate + 0.8451 84.51%
CYP3A4 substrate + 0.5869 58.69%
CYP2C9 substrate - 0.6031 60.31%
CYP2D6 substrate - 0.7732 77.32%
CYP3A4 inhibition - 0.9598 95.98%
CYP2C9 inhibition - 0.9060 90.60%
CYP2C19 inhibition - 0.8789 87.89%
CYP2D6 inhibition - 0.9211 92.11%
CYP1A2 inhibition - 0.9170 91.70%
CYP2C8 inhibition - 0.6528 65.28%
CYP inhibitory promiscuity - 0.9867 98.67%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6619 66.19%
Eye corrosion - 0.9784 97.84%
Eye irritation - 0.9075 90.75%
Skin irritation - 0.7792 77.92%
Skin corrosion - 0.9248 92.48%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5181 51.81%
Micronuclear + 0.5800 58.00%
Hepatotoxicity + 0.5229 52.29%
skin sensitisation - 0.8853 88.53%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity + 0.6889 68.89%
Acute Oral Toxicity (c) III 0.7185 71.85%
Estrogen receptor binding + 0.6677 66.77%
Androgen receptor binding + 0.5381 53.81%
Thyroid receptor binding + 0.5362 53.62%
Glucocorticoid receptor binding + 0.6076 60.76%
Aromatase binding + 0.6094 60.94%
PPAR gamma + 0.5491 54.91%
Honey bee toxicity - 0.8545 85.45%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity - 0.6092 60.92%

Targets

Top

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 98.21% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.75% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 96.41% 97.79%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 95.80% 97.29%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.78% 97.09%
CHEMBL220 P22303 Acetylcholinesterase 95.73% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 95.22% 94.75%
CHEMBL226 P30542 Adenosine A1 receptor 94.92% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.48% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.25% 94.45%
CHEMBL299 P17252 Protein kinase C alpha 94.05% 98.03%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 92.52% 89.34%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.62% 90.71%
CHEMBL3038469 P24941 CDK2/Cyclin A 90.61% 91.38%
CHEMBL255 P29275 Adenosine A2b receptor 90.33% 98.59%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.09% 90.08%
CHEMBL4581 P52732 Kinesin-like protein 1 89.85% 93.18%
CHEMBL325 Q13547 Histone deacetylase 1 89.65% 95.92%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 88.43% 90.24%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 88.34% 97.23%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 88.13% 92.86%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.40% 97.25%
CHEMBL1907589 P17787 Neuronal acetylcholine receptor; alpha4/beta2 86.58% 94.55%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.87% 95.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.60% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.29% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 82.87% 90.17%
CHEMBL3524 P56524 Histone deacetylase 4 82.76% 92.97%
CHEMBL2443 P49862 Kallikrein 7 82.63% 94.00%
CHEMBL4071 P08311 Cathepsin G 82.45% 94.64%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.60% 96.47%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.48% 88.56%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.90% 91.71%
CHEMBL202 P00374 Dihydrofolate reductase 80.88% 89.92%
CHEMBL1801 P00747 Plasminogen 80.83% 92.44%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.62% 93.56%
CHEMBL4588 P22894 Matrix metalloproteinase 8 80.61% 94.66%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.04% 96.90%

Plants that contains it

Top
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

Top
PubChem 139586836
LOTUS LTS0097071
wikiData Q77515619