PlantaeDB Logo
Login Sign-up

Rhabdopeptide 6

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 6b4b9e68-1005-430c-82fb-32b9e72715df
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name (2S)-N,4-dimethyl-2-(methylamino)-N-[(2R)-4-methyl-1-[[(2R)-3-methyl-1-[methyl-[(2R)-3-methyl-1-[methyl-[(2R)-3-methyl-1-[methyl-[(2R)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]pentanamide
SMILES (Canonical) CC(C)CC(C(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(C(C)C)C(=O)N(C)C(C(C)C)C(=O)N(C)C(C(C)C)C(=O)NCCC1=CC=CC=C1)NC
SMILES (Isomeric) CC(C)C[C@@H](C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)NCCC1=CC=CC=C1)NC
InChI InChI=1S/C45H79N7O6/c1-27(2)25-34(46-13)42(55)49(14)35(26-28(3)4)40(53)48-36(29(5)6)43(56)51(16)38(31(9)10)45(58)52(17)39(32(11)12)44(57)50(15)37(30(7)8)41(54)47-24-23-33-21-19-18-20-22-33/h18-22,27-32,34-39,46H,23-26H2,1-17H3,(H,47,54)(H,48,53)/t34-,35+,36+,37+,38+,39+/m0/s1
InChI Key ONGYRPBNULHNPU-XGCGZVRNSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C45H79N7O6
Molecular Weight 814.20 g/mol
Exact Mass 813.60918327 g/mol
Topological Polar Surface Area (TPSA) 152.00 Ų
XlogP 7.50
Atomic LogP (AlogP) 4.44
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 23

Synonyms

Top
(2S)-N,4-dimethyl-2-(methylamino)-N-[(2R)-4-methyl-1-[[(2R)-3-methyl-1-[methyl-[(2R)-3-methyl-1-[methyl-[(2R)-3-methyl-1-[methyl-[(2R)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]pentanamide
(2R)-2-((2S)-N,4-Dimethyl-2-(methylamino)pentanamido)-4-methyl-N-((1R)-2-methyl-1-(methyl((1R)-2-methyl-1-(methyl((1R)-2-methyl-1-(methyl((1R)-2-methyl-1-((2-phenylethyl)-C-hydroxycarbonimidoyl)propyl)carbamoyl)propyl)carbamoyl)propyl)carbamoyl)propyl)pentanimidate
(2R)-2-[(2S)-N,4-Dimethyl-2-(methylamino)pentanamido]-4-methyl-N-[(1R)-2-methyl-1-{methyl[(1R)-2-methyl-1-{methyl[(1R)-2-methyl-1-{methyl[(1R)-2-methyl-1-[(2-phenylethyl)-C-hydroxycarbonimidoyl]propyl]carbamoyl}propyl]carbamoyl}propyl]carbamoyl}propyl]pentanimidate
(2S)-N,4-dimethyl-2-(methylamino)-N-((2R)-4-methyl-1-(((2R)-3-methyl-1-(methyl-((2R)-3-methyl-1-(methyl-((2R)-3-methyl-1-(methyl-((2R)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl)amino)-1-oxobutan-2-yl)amino)-1-oxobutan-2-yl)amino)-1-oxobutan-2-yl)amino)-1-oxopentan-2-yl)pentanamide
RefChem:179091
CHEBI:219372

2D Structure

Top
2D Structure of Rhabdopeptide 6

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9095 90.95%
Caco-2 - 0.8484 84.84%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Lysosomes 0.4226 42.26%
OATP2B1 inhibitior - 0.5670 56.70%
OATP1B1 inhibitior + 0.8727 87.27%
OATP1B3 inhibitior + 0.9398 93.98%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8066 80.66%
P-glycoprotein inhibitior + 0.7411 74.11%
P-glycoprotein substrate + 0.8664 86.64%
CYP3A4 substrate + 0.6419 64.19%
CYP2C9 substrate - 0.7907 79.07%
CYP2D6 substrate - 0.7343 73.43%
CYP3A4 inhibition - 0.6957 69.57%
CYP2C9 inhibition - 0.8914 89.14%
CYP2C19 inhibition - 0.7017 70.17%
CYP2D6 inhibition - 0.9350 93.50%
CYP1A2 inhibition - 0.9379 93.79%
CYP2C8 inhibition - 0.6587 65.87%
CYP inhibitory promiscuity - 0.9719 97.19%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7800 78.00%
Carcinogenicity (trinary) Non-required 0.7179 71.79%
Eye corrosion - 0.9839 98.39%
Eye irritation - 0.9092 90.92%
Skin irritation - 0.8200 82.00%
Skin corrosion - 0.9136 91.36%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6534 65.34%
Micronuclear + 0.5300 53.00%
Hepatotoxicity + 0.5584 55.84%
skin sensitisation - 0.8624 86.24%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.8321 83.21%
Acute Oral Toxicity (c) III 0.6661 66.61%
Estrogen receptor binding + 0.7678 76.78%
Androgen receptor binding + 0.6860 68.60%
Thyroid receptor binding + 0.5784 57.84%
Glucocorticoid receptor binding + 0.7074 70.74%
Aromatase binding + 0.5920 59.20%
PPAR gamma + 0.7565 75.65%
Honey bee toxicity - 0.8253 82.53%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity - 0.3761 37.61%

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
CHEMBL2581 P07339 Cathepsin D 99.86% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.92% 96.09%
CHEMBL3837 P07711 Cathepsin L 97.06% 96.61%
CHEMBL221 P23219 Cyclooxygenase-1 96.77% 90.17%
CHEMBL3492 P49721 Proteasome Macropain subunit 94.58% 90.24%
CHEMBL4072 P07858 Cathepsin B 94.16% 93.67%
CHEMBL268 P43235 Cathepsin K 94.09% 96.85%
CHEMBL4208 P20618 Proteasome component C5 92.52% 90.00%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 90.11% 89.33%
CHEMBL5028 O14672 ADAM10 89.67% 97.50%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 88.45% 96.37%
CHEMBL2885 P07451 Carbonic anhydrase III 88.37% 87.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.27% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.01% 99.17%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 87.87% 98.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.63% 93.56%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 86.33% 96.67%
CHEMBL3401 O75469 Pregnane X receptor 85.85% 94.73%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 85.71% 100.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 85.53% 95.64%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.03% 97.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.03% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.05% 100.00%
CHEMBL1914 P06276 Butyrylcholinesterase 82.89% 95.00%
CHEMBL3308 P55212 Caspase-6 82.54% 97.56%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 80.69% 85.11%
CHEMBL2514 O95665 Neurotensin receptor 2 80.25% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.24% 90.71%
CHEMBL2095164 P49354 Geranylgeranyl transferase type I 80.05% 92.80%

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 139588761
LOTUS LTS0149851
wikiData Q105194681