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

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 38dd5815-996d-4e57-82c6-46188e108f3c
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name N-[(2R,8S,11S,14S,17S,20R,21S)-2-benzyl-14-[(1R)-1-hydroxy-2-methylpropyl]-17-[(1R)-1-methoxyethyl]-4,8,10,11,16,20-hexamethyl-5-methylidene-3,6,9,12,15,18,22-heptaoxo-1,19-dioxa-4,7,10,13,16-pentazacyclodocos-21-yl]acetamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H56N6O12/c1-19(2)31(46)29-36(51)44(11)30(24(7)54-12)38(53)55-23(6)28(40-25(8)45)37(52)56-27(18-26-16-14-13-15-17-26)35(50)43(10)21(4)32(47)39-20(3)34(49)42(9)22(5)33(48)41-29/h13-17,19-20,22-24,27-31,46H,4,18H2,1-3,5-12H3,(H,39,47)(H,40,45)(H,41,48)/t20-,22-,23+,24+,27+,28-,29-,30-,31+/m0/s1
InChI Key OJVAGUUVFINLGB-ZQAKYQAUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C38H56N6O12
Molecular Weight 788.90 g/mol
Exact Mass 788.39562124 g/mol
Topological Polar Surface Area (TPSA) 230.00 Ų
XlogP 1.90
Atomic LogP (AlogP) -0.72
H-Bond Acceptor 12
H-Bond Donor 4
Rotatable Bonds 7

Synonyms

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

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7941 79.41%
Caco-2 - 0.8501 85.01%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5652 56.52%
OATP2B1 inhibitior + 0.5758 57.58%
OATP1B1 inhibitior + 0.8122 81.22%
OATP1B3 inhibitior + 0.9204 92.04%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9818 98.18%
BSEP inhibitior + 0.8282 82.82%
P-glycoprotein inhibitior + 0.7710 77.10%
P-glycoprotein substrate + 0.8568 85.68%
CYP3A4 substrate + 0.6960 69.60%
CYP2C9 substrate - 0.6049 60.49%
CYP2D6 substrate - 0.8499 84.99%
CYP3A4 inhibition + 0.7512 75.12%
CYP2C9 inhibition - 0.8290 82.90%
CYP2C19 inhibition - 0.8089 80.89%
CYP2D6 inhibition - 0.9124 91.24%
CYP1A2 inhibition - 0.8957 89.57%
CYP2C8 inhibition + 0.6399 63.99%
CYP inhibitory promiscuity - 0.9380 93.80%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7700 77.00%
Carcinogenicity (trinary) Non-required 0.5646 56.46%
Eye corrosion - 0.9863 98.63%
Eye irritation - 0.9123 91.23%
Skin irritation - 0.7869 78.69%
Skin corrosion - 0.9392 93.92%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4589 45.89%
Micronuclear + 0.8700 87.00%
Hepatotoxicity + 0.5928 59.28%
skin sensitisation - 0.8582 85.82%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.5060 50.60%
Acute Oral Toxicity (c) III 0.6375 63.75%
Estrogen receptor binding + 0.7787 77.87%
Androgen receptor binding + 0.7215 72.15%
Thyroid receptor binding + 0.5849 58.49%
Glucocorticoid receptor binding + 0.7307 73.07%
Aromatase binding + 0.5877 58.77%
PPAR gamma + 0.7549 75.49%
Honey bee toxicity - 0.7187 71.87%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.8175 81.75%

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 99.70% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.68% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.94% 96.09%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 93.69% 89.67%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 91.12% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.94% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.02% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.02% 91.11%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 85.26% 89.44%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.65% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.84% 97.14%
CHEMBL4072 P07858 Cathepsin B 82.57% 93.67%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.26% 90.08%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 82.15% 97.64%
CHEMBL1949 P62937 Cyclophilin A 82.12% 98.57%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.03% 89.50%
CHEMBL255 P29275 Adenosine A2b receptor 81.89% 98.59%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.24% 94.45%

Plants that contains it

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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

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PubChem 11331777
LOTUS LTS0028414
wikiData Q105193310