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(E)-2-[[(2S,3R)-1-[(2S,3R,4S)-3-chloro-5-(diaminomethylideneamino)-4-hydroxy-2-[[4-hydroxy-3-(3-prop-1-en-2-ylquinolin-4-yl)benzoyl]amino]pentanoyl]-3-hydroxy-3-methylpyrrolidine-2-carbonyl]amino]-3-methylpent-2-enoic 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

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Internal ID fe1aef3b-65e9-4148-af1e-fd0668b6931b
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (E)-2-[[(2S,3R)-1-[(2S,3R,4S)-3-chloro-5-(diaminomethylideneamino)-4-hydroxy-2-[[4-hydroxy-3-(3-prop-1-en-2-ylquinolin-4-yl)benzoyl]amino]pentanoyl]-3-hydroxy-3-methylpyrrolidine-2-carbonyl]amino]-3-methylpent-2-enoic acid
SMILES (Canonical) CCC(=C(C(=O)O)NC(=O)C1C(CCN1C(=O)C(C(C(CN=C(N)N)O)Cl)NC(=O)C2=CC(=C(C=C2)O)C3=C(C=NC4=CC=CC=C43)C(=C)C)(C)O)C
SMILES (Isomeric) CC/C(=C(\C(=O)O)/NC(=O)[C@@H]1[C@](CCN1C(=O)[C@@H]([C@H]([C@H](CN=C(N)N)O)Cl)NC(=O)C2=CC(=C(C=C2)O)C3=C(C=NC4=CC=CC=C43)C(=C)C)(C)O)/C
InChI InChI=1S/C37H44ClN7O8/c1-6-19(4)29(35(51)52)43-33(49)31-37(5,53)13-14-45(31)34(50)30(28(38)26(47)17-42-36(39)40)44-32(48)20-11-12-25(46)22(15-20)27-21-9-7-8-10-24(21)41-16-23(27)18(2)3/h7-12,15-16,26,28,30-31,46-47,53H,2,6,13-14,17H2,1,3-5H3,(H,43,49)(H,44,48)(H,51,52)(H4,39,40,42)/b29-19+/t26-,28-,30+,31+,37+/m0/s1
InChI Key ZTRAOVFHNGWOCE-CANLCQCQSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C37H44ClN7O8
Molecular Weight 750.20 g/mol
Exact Mass 749.2939891 g/mol
Topological Polar Surface Area (TPSA) 254.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 2.22
H-Bond Acceptor 9
H-Bond Donor 8
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (E)-2-[[(2S,3R)-1-[(2S,3R,4S)-3-chloro-5-(diaminomethylideneamino)-4-hydroxy-2-[[4-hydroxy-3-(3-prop-1-en-2-ylquinolin-4-yl)benzoyl]amino]pentanoyl]-3-hydroxy-3-methylpyrrolidine-2-carbonyl]amino]-3-methylpent-2-enoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9245 92.45%
Caco-2 - 0.8688 86.88%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.4791 47.91%
OATP2B1 inhibitior - 0.5768 57.68%
OATP1B1 inhibitior + 0.8472 84.72%
OATP1B3 inhibitior + 0.9315 93.15%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.7605 76.05%
BSEP inhibitior + 0.8451 84.51%
P-glycoprotein inhibitior + 0.7344 73.44%
P-glycoprotein substrate + 0.8357 83.57%
CYP3A4 substrate + 0.7376 73.76%
CYP2C9 substrate - 0.6014 60.14%
CYP2D6 substrate - 0.8620 86.20%
CYP3A4 inhibition - 0.6602 66.02%
CYP2C9 inhibition - 0.6986 69.86%
CYP2C19 inhibition - 0.6556 65.56%
CYP2D6 inhibition - 0.8615 86.15%
CYP1A2 inhibition - 0.7298 72.98%
CYP2C8 inhibition + 0.8298 82.98%
CYP inhibitory promiscuity - 0.8396 83.96%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.5142 51.42%
Eye corrosion - 0.9799 97.99%
Eye irritation - 0.9161 91.61%
Skin irritation - 0.7584 75.84%
Skin corrosion - 0.9149 91.49%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear + 0.8400 84.00%
Hepatotoxicity + 0.5183 51.83%
skin sensitisation - 0.8303 83.03%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.8211 82.11%
Acute Oral Toxicity (c) III 0.5489 54.89%
Estrogen receptor binding + 0.8004 80.04%
Androgen receptor binding + 0.7709 77.09%
Thyroid receptor binding + 0.6548 65.48%
Glucocorticoid receptor binding + 0.6703 67.03%
Aromatase binding + 0.6927 69.27%
PPAR gamma + 0.7720 77.20%
Honey bee toxicity - 0.6981 69.81%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9738 97.38%

Targets

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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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.31% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.87% 96.09%
CHEMBL240 Q12809 HERG 97.67% 89.76%
CHEMBL2581 P07339 Cathepsin D 97.45% 98.95%
CHEMBL4208 P20618 Proteasome component C5 96.70% 90.00%
CHEMBL221 P23219 Cyclooxygenase-1 96.44% 90.17%
CHEMBL2535 P11166 Glucose transporter 95.97% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.66% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.15% 95.89%
CHEMBL1951 P21397 Monoamine oxidase A 94.02% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.12% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.85% 89.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 91.11% 97.21%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.49% 100.00%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 88.26% 94.42%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 87.04% 93.10%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.16% 96.38%
CHEMBL5028 O14672 ADAM10 85.60% 97.50%
CHEMBL3902 P09211 Glutathione S-transferase Pi 85.51% 93.81%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 85.43% 97.50%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 85.42% 96.67%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 84.43% 98.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.93% 96.90%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.63% 97.25%
CHEMBL1741221 Q9Y4P1 Cysteine protease ATG4B 82.55% 87.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.74% 93.56%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163064814
LOTUS LTS0144471
wikiData Q105383127