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(2S)-N-[(2R)-1-[[(3S,6R,9R,12R,15R,18R,19S)-12-benzyl-6-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-19-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-methylbutanamide

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 294cd260-6005-465a-a9c3-0948ca4e0be3
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2S)-N-[(2R)-1-[[(3S,6R,9R,12R,15R,18R,19S)-12-benzyl-6-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-19-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-methylbutanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H67N7O11/c1-9-27(6)39(56)47-35(23-31-18-14-11-15-19-31)43(60)53-38-29(8)64-46(63)36(24-54)51-44(61)37(28(7)55)52-42(59)33(21-26(4)5)48-41(58)34(22-30-16-12-10-13-17-30)49-40(57)32(20-25(2)3)50-45(38)62/h10-19,25-29,32-38,54-55H,9,20-24H2,1-8H3,(H,47,56)(H,48,58)(H,49,57)(H,50,62)(H,51,61)(H,52,59)(H,53,60)/t27-,28-,29-,32+,33+,34+,35+,36-,37+,38+/m0/s1
InChI Key WEBZVDAMOOBHRC-WVQOIVHBSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C46H67N7O11
Molecular Weight 894.10 g/mol
Exact Mass 893.48985598 g/mol
Topological Polar Surface Area (TPSA) 270.00 Ų
XlogP 4.80
Atomic LogP (AlogP) 0.32
H-Bond Acceptor 11
H-Bond Donor 9
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S)-N-[(2R)-1-[[(3S,6R,9R,12R,15R,18R,19S)-12-benzyl-6-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-19-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-methylbutanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7880 78.80%
Caco-2 - 0.8710 87.10%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.4596 45.96%
OATP2B1 inhibitior - 0.5687 56.87%
OATP1B1 inhibitior + 0.8392 83.92%
OATP1B3 inhibitior + 0.9215 92.15%
MATE1 inhibitior - 0.8612 86.12%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8910 89.10%
P-glycoprotein inhibitior + 0.7451 74.51%
P-glycoprotein substrate + 0.8514 85.14%
CYP3A4 substrate + 0.6402 64.02%
CYP2C9 substrate - 0.8009 80.09%
CYP2D6 substrate - 0.8335 83.35%
CYP3A4 inhibition - 0.6359 63.59%
CYP2C9 inhibition - 0.8455 84.55%
CYP2C19 inhibition - 0.8226 82.26%
CYP2D6 inhibition - 0.9202 92.02%
CYP1A2 inhibition - 0.8793 87.93%
CYP2C8 inhibition + 0.4475 44.75%
CYP inhibitory promiscuity - 0.9454 94.54%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.6700 67.00%
Carcinogenicity (trinary) Non-required 0.6697 66.97%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.9089 90.89%
Skin irritation - 0.8104 81.04%
Skin corrosion - 0.9520 95.20%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3705 37.05%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8770 87.70%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.5373 53.73%
Acute Oral Toxicity (c) III 0.6338 63.38%
Estrogen receptor binding + 0.8015 80.15%
Androgen receptor binding + 0.6864 68.64%
Thyroid receptor binding + 0.5746 57.46%
Glucocorticoid receptor binding + 0.6860 68.60%
Aromatase binding + 0.5821 58.21%
PPAR gamma + 0.7853 78.53%
Honey bee toxicity - 0.8353 83.53%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.8160 81.60%

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
CHEMBL2581 P07339 Cathepsin D 99.73% 98.95%
CHEMBL3837 P07711 Cathepsin L 99.53% 96.61%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.78% 97.64%
CHEMBL4072 P07858 Cathepsin B 95.64% 93.67%
CHEMBL221 P23219 Cyclooxygenase-1 94.73% 90.17%
CHEMBL4040 P28482 MAP kinase ERK2 94.67% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.00% 96.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 93.41% 97.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.05% 95.56%
CHEMBL1255126 O15151 Protein Mdm4 90.06% 90.20%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.26% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.11% 93.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.37% 96.47%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.23% 91.11%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 84.90% 95.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 84.40% 98.05%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 83.88% 90.93%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.92% 85.14%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.59% 95.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.64% 96.90%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.15% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.14% 99.23%

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 162978402
LOTUS LTS0075637
wikiData Q105302862