PlantaeDB Logo
Login Sign-up

(2R,3S)-2-[[(Z)-2-[[(4R)-4-[[(2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]amino]-4-carboxybutanoyl]-methylamino]but-2-enoyl]amino]-4-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-methyl-4-oxobutanoic acid

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 157f5c38-566e-44ad-8ec4-37f203c46d92
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (2R,3S)-2-[[(Z)-2-[[(4R)-4-[[(2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]amino]-4-carboxybutanoyl]-methylamino]but-2-enoyl]amino]-4-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-methyl-4-oxobutanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H62N8O11/c1-8-31(37(53)48-34(40(58)59)26(5)36(52)46-29(38(54)55)15-12-20-45-41(43)44)49(6)33(50)19-18-30(39(56)57)47-35(51)25(4)28(42)17-16-23(2)21-24(3)32(60-7)22-27-13-10-9-11-14-27/h8-11,13-14,16-17,21,24-26,28-30,32,34H,12,15,18-20,22,42H2,1-7H3,(H,46,52)(H,47,51)(H,48,53)(H,54,55)(H,56,57)(H,58,59)(H4,43,44,45)/b17-16+,23-21+,31-8-/t24-,25-,26-,28-,29-,30+,32-,34+/m0/s1
InChI Key NBEVZCVMXIFRCY-HSKGSTCASA-N
Popularity 5 references in papers

Physical and Chemical Properties

Top
Molecular Formula C41H62N8O11
Molecular Weight 843.00 g/mol
Exact Mass 842.45380482 g/mol
Topological Polar Surface Area (TPSA) 319.00 Ų
XlogP -1.00
Atomic LogP (AlogP) 0.89
H-Bond Acceptor 10
H-Bond Donor 9
Rotatable Bonds 26

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (2R,3S)-2-[[(Z)-2-[[(4R)-4-[[(2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]amino]-4-carboxybutanoyl]-methylamino]but-2-enoyl]amino]-4-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-methyl-4-oxobutanoic acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6322 63.22%
Caco-2 - 0.8616 86.16%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7641 76.41%
OATP2B1 inhibitior - 0.5760 57.60%
OATP1B1 inhibitior + 0.8298 82.98%
OATP1B3 inhibitior + 0.9359 93.59%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.7873 78.73%
P-glycoprotein inhibitior + 0.7522 75.22%
P-glycoprotein substrate + 0.7997 79.97%
CYP3A4 substrate + 0.7184 71.84%
CYP2C9 substrate + 0.5971 59.71%
CYP2D6 substrate - 0.8528 85.28%
CYP3A4 inhibition - 0.8699 86.99%
CYP2C9 inhibition - 0.7481 74.81%
CYP2C19 inhibition - 0.7223 72.23%
CYP2D6 inhibition - 0.8609 86.09%
CYP1A2 inhibition - 0.7765 77.65%
CYP2C8 inhibition + 0.6462 64.62%
CYP inhibitory promiscuity - 0.8826 88.26%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.6502 65.02%
Eye corrosion - 0.9838 98.38%
Eye irritation - 0.9062 90.62%
Skin irritation - 0.7763 77.63%
Skin corrosion - 0.9270 92.70%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7325 73.25%
Micronuclear + 0.7400 74.00%
Hepatotoxicity - 0.5810 58.10%
skin sensitisation - 0.8337 83.37%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.5436 54.36%
Acute Oral Toxicity (c) III 0.4942 49.42%
Estrogen receptor binding + 0.8343 83.43%
Androgen receptor binding + 0.7268 72.68%
Thyroid receptor binding + 0.6135 61.35%
Glucocorticoid receptor binding + 0.7147 71.47%
Aromatase binding + 0.6010 60.10%
PPAR gamma + 0.7999 79.99%
Honey bee toxicity - 0.7120 71.20%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.6772 67.72%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.98% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.68% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.71% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.53% 99.17%
CHEMBL3837 P07711 Cathepsin L 98.28% 96.61%
CHEMBL221 P23219 Cyclooxygenase-1 98.23% 90.17%
CHEMBL4072 P07858 Cathepsin B 96.15% 93.67%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.29% 91.11%
CHEMBL1255126 O15151 Protein Mdm4 94.08% 90.20%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.82% 94.45%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 92.24% 95.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.79% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.65% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.34% 96.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 89.28% 100.00%
CHEMBL2514 O95665 Neurotensin receptor 2 88.34% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.45% 95.89%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 86.34% 88.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.35% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 85.02% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.56% 97.09%
CHEMBL236 P41143 Delta opioid receptor 83.97% 99.35%
CHEMBL5028 O14672 ADAM10 83.84% 97.50%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 83.35% 98.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.60% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 82.36% 94.73%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.21% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.20% 90.71%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 81.66% 100.00%

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 155802213
LOTUS LTS0258849
wikiData Q104246167