PlantaeDB Logo
Login Sign-up

(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2R,3R)-3-amino-10-chloro-2-hydroxydecanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic 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 d94a1ac1-7a1a-4c2d-bc2c-86d86dad2d5c
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2R,3R)-3-amino-10-chloro-2-hydroxydecanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILES (Canonical) CCC(C)C(C(=O)N(C)C(CC(C)C)C(=O)N1CCCC1C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)NC(=O)C(C(CCCCCCCCl)N)O
SMILES (Isomeric) CC[C@@H](C)[C@@H](C(=O)N(C)[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)NC(=O)[C@@H]([C@@H](CCCCCCCCl)N)O
InChI InChI=1S/C37H60ClN5O8/c1-6-24(4)31(41-34(47)32(45)27(39)13-10-8-7-9-11-19-38)36(49)42(5)30(21-23(2)3)35(48)43-20-12-14-29(43)33(46)40-28(37(50)51)22-25-15-17-26(44)18-16-25/h15-18,23-24,27-32,44-45H,6-14,19-22,39H2,1-5H3,(H,40,46)(H,41,47)(H,50,51)/t24-,27-,28+,29+,30+,31+,32-/m1/s1
InChI Key VERJLHWODWFYHF-MHWYMEAKSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C37H60ClN5O8
Molecular Weight 738.40 g/mol
Exact Mass 737.4130416 g/mol
Topological Polar Surface Area (TPSA) 203.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 3.17
H-Bond Acceptor 8
H-Bond Donor 6
Rotatable Bonds 22

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2R,3R)-3-amino-10-chloro-2-hydroxydecanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8026 80.26%
Caco-2 - 0.8638 86.38%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.4706 47.06%
OATP2B1 inhibitior - 0.5713 57.13%
OATP1B1 inhibitior + 0.8630 86.30%
OATP1B3 inhibitior + 0.9293 92.93%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7662 76.62%
P-glycoprotein inhibitior + 0.7279 72.79%
P-glycoprotein substrate + 0.8390 83.90%
CYP3A4 substrate + 0.7361 73.61%
CYP2C9 substrate - 0.5966 59.66%
CYP2D6 substrate - 0.7804 78.04%
CYP3A4 inhibition - 0.6818 68.18%
CYP2C9 inhibition - 0.8573 85.73%
CYP2C19 inhibition - 0.8103 81.03%
CYP2D6 inhibition - 0.8692 86.92%
CYP1A2 inhibition - 0.8647 86.47%
CYP2C8 inhibition + 0.6382 63.82%
CYP inhibitory promiscuity - 0.9311 93.11%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.6225 62.25%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.9190 91.90%
Skin irritation - 0.7648 76.48%
Skin corrosion - 0.9183 91.83%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4649 46.49%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.5802 58.02%
skin sensitisation - 0.8621 86.21%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.8946 89.46%
Acute Oral Toxicity (c) III 0.5990 59.90%
Estrogen receptor binding + 0.8350 83.50%
Androgen receptor binding + 0.7100 71.00%
Thyroid receptor binding + 0.5268 52.68%
Glucocorticoid receptor binding + 0.6319 63.19%
Aromatase binding + 0.5830 58.30%
PPAR gamma + 0.7323 73.23%
Honey bee toxicity - 0.8058 80.58%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5628 56.28%
Fish aquatic toxicity + 0.9353 93.53%

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 99.91% 98.95%
CHEMBL3837 P07711 Cathepsin L 99.80% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.15% 96.09%
CHEMBL2514 O95665 Neurotensin receptor 2 99.05% 100.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 98.14% 93.10%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.58% 93.56%
CHEMBL230 P35354 Cyclooxygenase-2 97.30% 89.63%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 96.36% 98.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.86% 99.17%
CHEMBL4123 P30989 Neurotensin receptor 1 95.69% 96.67%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 95.49% 90.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 94.36% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 92.79% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.56% 95.89%
CHEMBL237 P41145 Kappa opioid receptor 92.45% 98.10%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.08% 95.56%
CHEMBL1978 P11511 Cytochrome P450 19A1 91.80% 91.76%
CHEMBL221 P23219 Cyclooxygenase-1 91.73% 90.17%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 91.43% 95.52%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 91.12% 100.00%
CHEMBL268 P43235 Cathepsin K 91.07% 96.85%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 90.89% 98.24%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 90.35% 97.64%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.07% 90.08%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 89.91% 100.00%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 89.63% 97.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.41% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.39% 97.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 89.06% 95.17%
CHEMBL1255126 O15151 Protein Mdm4 88.99% 90.20%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.74% 93.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.31% 97.14%
CHEMBL3024 P53350 Serine/threonine-protein kinase PLK1 86.40% 97.43%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 85.88% 96.03%
CHEMBL206 P03372 Estrogen receptor alpha 85.54% 97.64%
CHEMBL4198 P98170 Inhibitor of apoptosis protein 3 85.32% 97.79%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 85.29% 92.86%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 85.23% 97.29%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.95% 91.11%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.79% 96.47%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 84.63% 95.34%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 84.38% 96.37%
CHEMBL5203 P33316 dUTP pyrophosphatase 83.45% 99.18%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.21% 94.45%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.20% 97.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.87% 94.33%
CHEMBL4208 P20618 Proteasome component C5 82.07% 90.00%
CHEMBL236 P41143 Delta opioid receptor 81.98% 99.35%
CHEMBL204 P00734 Thrombin 81.70% 96.01%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 81.43% 82.86%
CHEMBL4072 P07858 Cathepsin B 81.14% 93.67%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.64% 93.99%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.60% 82.38%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 80.14% 95.00%

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 163020368
LOTUS LTS0064787
wikiData Q105284801