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[1-[21-Acetamido-18-benzyl-3-(1-methoxyethyl)-4,9,10,12,16,22-hexamethyl-15-methylidene-2,5,8,11,14,17,20-heptaoxo-1,19-dioxa-4,7,10,13,16-pentazacyclodocos-6-yl]-2-methylpropyl] 3-hydroxy-4-methyl-2-(propanoylamino)pentanoate

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 dd6bdf23-433e-4b71-b2f8-bc808616ee85
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name [1-[21-acetamido-18-benzyl-3-(1-methoxyethyl)-4,9,10,12,16,22-hexamethyl-15-methylidene-2,5,8,11,14,17,20-heptaoxo-1,19-dioxa-4,7,10,13,16-pentazacyclodocos-6-yl]-2-methylpropyl] 3-hydroxy-4-methyl-2-(propanoylamino)pentanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H71N7O15/c1-16-33(56)50-35(38(57)23(2)3)46(64)69-39(24(4)5)36-44(62)54(14)37(29(10)66-15)47(65)67-28(9)34(49-30(11)55)45(63)68-32(22-31-20-18-17-19-21-31)43(61)53(13)26(7)40(58)48-25(6)42(60)52(12)27(8)41(59)51-36/h17-21,23-25,27-29,32,34-39,57H,7,16,22H2,1-6,8-15H3,(H,48,58)(H,49,55)(H,50,56)(H,51,59)
InChI Key MIUSVQSGIKVHCV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H71N7O15
Molecular Weight 974.10 g/mol
Exact Mass 973.50081458 g/mol
Topological Polar Surface Area (TPSA) 286.00 Ų
XlogP 2.50
Atomic LogP (AlogP) -0.26
H-Bond Acceptor 15
H-Bond Donor 5
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [1-[21-Acetamido-18-benzyl-3-(1-methoxyethyl)-4,9,10,12,16,22-hexamethyl-15-methylidene-2,5,8,11,14,17,20-heptaoxo-1,19-dioxa-4,7,10,13,16-pentazacyclodocos-6-yl]-2-methylpropyl] 3-hydroxy-4-methyl-2-(propanoylamino)pentanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4794 47.94%
Caco-2 - 0.8600 86.00%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.4879 48.79%
OATP2B1 inhibitior + 0.5662 56.62%
OATP1B1 inhibitior + 0.7953 79.53%
OATP1B3 inhibitior + 0.9195 91.95%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9318 93.18%
BSEP inhibitior + 0.9022 90.22%
P-glycoprotein inhibitior + 0.7545 75.45%
P-glycoprotein substrate + 0.8524 85.24%
CYP3A4 substrate + 0.7313 73.13%
CYP2C9 substrate - 0.6044 60.44%
CYP2D6 substrate - 0.8594 85.94%
CYP3A4 inhibition + 0.6858 68.58%
CYP2C9 inhibition - 0.8063 80.63%
CYP2C19 inhibition - 0.8180 81.80%
CYP2D6 inhibition - 0.9115 91.15%
CYP1A2 inhibition - 0.8765 87.65%
CYP2C8 inhibition + 0.7719 77.19%
CYP inhibitory promiscuity - 0.9543 95.43%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7800 78.00%
Carcinogenicity (trinary) Non-required 0.5587 55.87%
Eye corrosion - 0.9861 98.61%
Eye irritation - 0.9026 90.26%
Skin irritation - 0.7811 78.11%
Skin corrosion - 0.9345 93.45%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4051 40.51%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.8478 84.78%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.5509 55.09%
Acute Oral Toxicity (c) III 0.6450 64.50%
Estrogen receptor binding + 0.7934 79.34%
Androgen receptor binding + 0.7363 73.63%
Thyroid receptor binding + 0.6178 61.78%
Glucocorticoid receptor binding + 0.7417 74.17%
Aromatase binding + 0.6198 61.98%
PPAR gamma + 0.7728 77.28%
Honey bee toxicity - 0.6699 66.99%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.7714 77.14%

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 99.83% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.17% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.77% 96.09%
CHEMBL3837 P07711 Cathepsin L 95.36% 96.61%
CHEMBL4072 P07858 Cathepsin B 93.00% 93.67%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.55% 91.11%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 91.22% 95.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.37% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.01% 95.56%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 87.78% 89.67%
CHEMBL221 P23219 Cyclooxygenase-1 86.80% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.16% 94.45%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 85.35% 97.31%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.31% 90.08%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.73% 89.50%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 83.90% 97.64%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.08% 97.14%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.97% 93.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.44% 99.23%
CHEMBL3776 Q14790 Caspase-8 82.36% 97.06%
CHEMBL1949 P62937 Cyclophilin A 82.14% 98.57%
CHEMBL255 P29275 Adenosine A2b receptor 82.02% 98.59%
CHEMBL5028 O14672 ADAM10 81.66% 97.50%
CHEMBL3891 P07384 Calpain 1 81.18% 93.04%

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 162976946
LOTUS LTS0231526
wikiData Q104171736