PlantaeDB Logo
Login Sign-up

1-[2-[[2-[(3-Amino-8-chloro-2-hydroxyoctanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic 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 ab42aae9-61c3-4bf6-968f-6c8a11e324ac
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name 1-[2-[[2-[(3-amino-8-chloro-2-hydroxyoctanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H43ClN4O8/c1-36(27(19-21-10-14-23(39)15-11-21)31(43)37-17-5-7-26(37)32(44)45)30(42)25(18-20-8-12-22(38)13-9-20)35-29(41)28(40)24(34)6-3-2-4-16-33/h8-15,24-28,38-40H,2-7,16-19,34H2,1H3,(H,35,41)(H,44,45)
InChI Key ZLZNALHCFDVNII-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C32H43ClN4O8
Molecular Weight 647.20 g/mol
Exact Mass 646.2769420 g/mol
Topological Polar Surface Area (TPSA) 194.00 Ų
XlogP 0.20
Atomic LogP (AlogP) 1.76
H-Bond Acceptor 8
H-Bond Donor 6
Rotatable Bonds 16

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 1-[2-[[2-[(3-Amino-8-chloro-2-hydroxyoctanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5000 50.00%
Caco-2 - 0.8697 86.97%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.5099 50.99%
OATP2B1 inhibitior - 0.7127 71.27%
OATP1B1 inhibitior + 0.9000 90.00%
OATP1B3 inhibitior + 0.9324 93.24%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8530 85.30%
P-glycoprotein inhibitior + 0.7133 71.33%
P-glycoprotein substrate + 0.8015 80.15%
CYP3A4 substrate + 0.7117 71.17%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7679 76.79%
CYP3A4 inhibition - 0.6400 64.00%
CYP2C9 inhibition - 0.7965 79.65%
CYP2C19 inhibition - 0.7791 77.91%
CYP2D6 inhibition - 0.8189 81.89%
CYP1A2 inhibition - 0.8894 88.94%
CYP2C8 inhibition - 0.5695 56.95%
CYP inhibitory promiscuity - 0.8422 84.22%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.5703 57.03%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9399 93.99%
Skin irritation - 0.7650 76.50%
Skin corrosion - 0.9309 93.09%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6613 66.13%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.5709 57.09%
skin sensitisation - 0.8762 87.62%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.7724 77.24%
Acute Oral Toxicity (c) III 0.6548 65.48%
Estrogen receptor binding + 0.7498 74.98%
Androgen receptor binding + 0.7322 73.22%
Thyroid receptor binding - 0.5104 51.04%
Glucocorticoid receptor binding + 0.6832 68.32%
Aromatase binding + 0.5205 52.05%
PPAR gamma + 0.6543 65.43%
Honey bee toxicity - 0.8487 84.87%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5195 51.95%
Fish aquatic toxicity + 0.9207 92.07%

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 99.57% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.80% 96.09%
CHEMBL2514 O95665 Neurotensin receptor 2 96.83% 100.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 96.50% 93.10%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.02% 99.17%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 94.60% 98.33%
CHEMBL3837 P07711 Cathepsin L 94.24% 96.61%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.89% 95.89%
CHEMBL1978 P11511 Cytochrome P450 19A1 92.48% 91.76%
CHEMBL4040 P28482 MAP kinase ERK2 92.20% 83.82%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.15% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.58% 95.56%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 91.42% 98.24%
CHEMBL1907599 P05556 Integrin alpha-4/beta-1 91.35% 92.86%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 91.18% 97.64%
CHEMBL340 P08684 Cytochrome P450 3A4 91.06% 91.19%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.98% 90.71%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.83% 93.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.69% 90.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.44% 94.45%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 89.87% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.14% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.19% 93.56%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 87.17% 82.86%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.34% 97.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 83.81% 93.99%
CHEMBL221 P23219 Cyclooxygenase-1 83.54% 90.17%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 83.34% 96.03%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.64% 94.33%
CHEMBL3492 P49721 Proteasome Macropain subunit 81.54% 90.24%
CHEMBL230 P35354 Cyclooxygenase-2 81.27% 89.63%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 80.96% 100.00%
CHEMBL1255126 O15151 Protein Mdm4 80.71% 90.20%
CHEMBL2327 P21452 Neurokinin 2 receptor 80.62% 98.89%

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 163062523
LOTUS LTS0018760
wikiData Q104202535