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N-[19-benzyl-3,4,7,10,14,17,22,23,27-nonamethyl-6-(2-methylpropyl)-2,5,8,12,15,18,21,24-octaoxo-13,16-di(propan-2-yl)-11-oxa-1,4,7,14,17,20,23-heptazabicyclo[23.3.0]octacosan-9-yl]benzamide

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 5fb4cbe9-12cc-4ebe-83aa-5ac569ca8d21
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name N-[19-benzyl-3,4,7,10,14,17,22,23,27-nonamethyl-6-(2-methylpropyl)-2,5,8,12,15,18,21,24-octaoxo-13,16-di(propan-2-yl)-11-oxa-1,4,7,14,17,20,23-heptazabicyclo[23.3.0]octacosan-9-yl]benzamide
SMILES (Canonical) CC1CC2C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)OC(C(C(=O)N(C(C(=O)N(C(C(=O)N2C1)C)C)CC(C)C)C)NC(=O)C3=CC=CC=C3)C)C(C)C)C)C(C)C)C)CC4=CC=CC=C4)C)C
SMILES (Isomeric) CC1CC2C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)OC(C(C(=O)N(C(C(=O)N(C(C(=O)N2C1)C)C)CC(C)C)C)NC(=O)C3=CC=CC=C3)C)C(C)C)C)C(C)C)C)CC4=CC=CC=C4)C)C
InChI InChI=1S/C53H78N8O10/c1-30(2)26-40-49(66)57(12)35(9)47(64)61-29-33(7)27-41(61)50(67)56(11)34(8)45(62)54-39(28-37-22-18-16-19-23-37)48(65)59(14)43(31(3)4)52(69)60(15)44(32(5)6)53(70)71-36(10)42(51(68)58(40)13)55-46(63)38-24-20-17-21-25-38/h16-25,30-36,39-44H,26-29H2,1-15H3,(H,54,62)(H,55,63)
InChI Key FEZAMWVWAZSVSX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C53H78N8O10
Molecular Weight 987.20 g/mol
Exact Mass 986.58409071 g/mol
Topological Polar Surface Area (TPSA) 206.00 Ų
XlogP 6.10
Atomic LogP (AlogP) 3.23
H-Bond Acceptor 10
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[19-benzyl-3,4,7,10,14,17,22,23,27-nonamethyl-6-(2-methylpropyl)-2,5,8,12,15,18,21,24-octaoxo-13,16-di(propan-2-yl)-11-oxa-1,4,7,14,17,20,23-heptazabicyclo[23.3.0]octacosan-9-yl]benzamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7928 79.28%
Caco-2 - 0.8538 85.38%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Lysosomes 0.4603 46.03%
OATP2B1 inhibitior + 0.5706 57.06%
OATP1B1 inhibitior + 0.8350 83.50%
OATP1B3 inhibitior + 0.9180 91.80%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8109 81.09%
BSEP inhibitior + 0.8208 82.08%
P-glycoprotein inhibitior + 0.7675 76.75%
P-glycoprotein substrate + 0.8676 86.76%
CYP3A4 substrate + 0.7102 71.02%
CYP2C9 substrate - 0.6054 60.54%
CYP2D6 substrate - 0.8485 84.85%
CYP3A4 inhibition - 0.8153 81.53%
CYP2C9 inhibition - 0.8221 82.21%
CYP2C19 inhibition - 0.7223 72.23%
CYP2D6 inhibition - 0.8455 84.55%
CYP1A2 inhibition - 0.8765 87.65%
CYP2C8 inhibition + 0.5774 57.74%
CYP inhibitory promiscuity - 0.9005 90.05%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7700 77.00%
Carcinogenicity (trinary) Non-required 0.5878 58.78%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.9058 90.58%
Skin irritation - 0.7933 79.33%
Skin corrosion - 0.9388 93.88%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7155 71.55%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.6236 62.36%
skin sensitisation - 0.8937 89.37%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.8712 87.12%
Nephrotoxicity - 0.6367 63.67%
Acute Oral Toxicity (c) III 0.6798 67.98%
Estrogen receptor binding + 0.7868 78.68%
Androgen receptor binding + 0.7525 75.25%
Thyroid receptor binding + 0.6057 60.57%
Glucocorticoid receptor binding + 0.7440 74.40%
Aromatase binding + 0.5753 57.53%
PPAR gamma + 0.7926 79.26%
Honey bee toxicity - 0.7701 77.01%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9736 97.36%

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 98.46% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.79% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.05% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.57% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.95% 97.25%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 92.12% 96.47%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.25% 99.23%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 90.21% 89.67%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.88% 93.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 87.91% 97.64%
CHEMBL4072 P07858 Cathepsin B 86.04% 93.67%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 84.88% 95.00%
CHEMBL1949 P62937 Cyclophilin A 83.77% 98.57%
CHEMBL4531 P17931 Galectin-3 83.36% 96.90%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.18% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 83.17% 94.73%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.16% 90.08%
CHEMBL221 P23219 Cyclooxygenase-1 82.26% 90.17%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 81.82% 96.37%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.41% 85.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.05% 99.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.01% 90.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.06% 97.14%

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 73158534
LOTUS LTS0173616
wikiData Q103818946