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N-[2-benzyl-15-[3-(2-hydroxyethylamino)-3-oxopropyl]-5-[(4-hydroxyphenyl)methyl]-21-methoxy-4,8,11-trimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(2-methylbut-2-enoylamino)pentanediamide

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 ac1a0df3-bfa3-4f4f-9de7-c30c7ecef7f8
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name N-[2-benzyl-15-[3-(2-hydroxyethylamino)-3-oxopropyl]-5-[(4-hydroxyphenyl)methyl]-21-methoxy-4,8,11-trimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(2-methylbut-2-enoylamino)pentanediamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C49H67N9O14/c1-7-27(2)42(63)53-33(17-20-38(50)61)44(65)56-41-29(4)72-49(70)28(3)52-45(66)36(25-31-13-15-32(60)16-14-31)57(5)48(69)37(26-30-11-9-8-10-12-30)58-40(71-6)22-19-35(47(58)68)55-43(64)34(54-46(41)67)18-21-39(62)51-23-24-59/h7-16,28-29,33-37,40-41,59-60H,17-26H2,1-6H3,(H2,50,61)(H,51,62)(H,52,66)(H,53,63)(H,54,67)(H,55,64)(H,56,65)
InChI Key NFCQEJKKOQOJJM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C49H67N9O14
Molecular Weight 1006.10 g/mol
Exact Mass 1005.48074785 g/mol
Topological Polar Surface Area (TPSA) 334.00 Ų
XlogP 0.10
Atomic LogP (AlogP) -1.52
H-Bond Acceptor 14
H-Bond Donor 9
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[2-benzyl-15-[3-(2-hydroxyethylamino)-3-oxopropyl]-5-[(4-hydroxyphenyl)methyl]-21-methoxy-4,8,11-trimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(2-methylbut-2-enoylamino)pentanediamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6594 65.94%
Caco-2 - 0.8694 86.94%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.4604 46.04%
OATP2B1 inhibitior - 0.7131 71.31%
OATP1B1 inhibitior + 0.8040 80.40%
OATP1B3 inhibitior + 0.9288 92.88%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9180 91.80%
P-glycoprotein inhibitior + 0.7539 75.39%
P-glycoprotein substrate + 0.8823 88.23%
CYP3A4 substrate + 0.7477 74.77%
CYP2C9 substrate - 0.6052 60.52%
CYP2D6 substrate - 0.8674 86.74%
CYP3A4 inhibition - 0.7865 78.65%
CYP2C9 inhibition - 0.9055 90.55%
CYP2C19 inhibition - 0.9222 92.22%
CYP2D6 inhibition - 0.8518 85.18%
CYP1A2 inhibition - 0.8724 87.24%
CYP2C8 inhibition + 0.7954 79.54%
CYP inhibitory promiscuity - 0.9765 97.65%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5507 55.07%
Eye corrosion - 0.9873 98.73%
Eye irritation - 0.9037 90.37%
Skin irritation - 0.7671 76.71%
Skin corrosion - 0.9338 93.38%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6825 68.25%
Micronuclear + 0.9200 92.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.8845 88.45%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.5769 57.69%
Acute Oral Toxicity (c) III 0.6078 60.78%
Estrogen receptor binding + 0.8139 81.39%
Androgen receptor binding + 0.7251 72.51%
Thyroid receptor binding + 0.5700 57.00%
Glucocorticoid receptor binding - 0.4702 47.02%
Aromatase binding + 0.6283 62.83%
PPAR gamma + 0.7909 79.09%
Honey bee toxicity - 0.6538 65.38%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.8546 85.46%

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 99.81% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 99.01% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.16% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.99% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.77% 99.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 95.78% 93.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.01% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.05% 90.08%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 92.59% 93.10%
CHEMBL340 P08684 Cytochrome P450 3A4 92.15% 91.19%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.14% 94.45%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 91.83% 97.64%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.64% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.38% 99.23%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 88.33% 89.67%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.82% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.52% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.25% 97.09%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.91% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.52% 89.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.51% 97.33%
CHEMBL1937 Q92769 Histone deacetylase 2 83.37% 94.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.82% 86.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.51% 100.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.31% 82.38%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.87% 89.50%
CHEMBL2073 P07947 Tyrosine-protein kinase YES 80.82% 83.14%

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 162815615
LOTUS LTS0117156
wikiData Q104172446