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N-[16-(2-amino-2-oxoethyl)-13-[(4-hydroxyphenyl)methyl]-32-methyl-22,27-bis(2-methylpropyl)-2,6,12,15,18,21,24,26,29-nonaoxo-5-oxa-1,11,14,17,20,23,28-heptazatricyclo[28.3.0.07,11]tritriacontan-3-yl]-2-(butanoylamino)-3-methylpentanamide

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 35e71503-8914-4760-b7b1-c41e0c217901
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name N-[16-(2-amino-2-oxoethyl)-13-[(4-hydroxyphenyl)methyl]-32-methyl-22,27-bis(2-methylpropyl)-2,6,12,15,18,21,24,26,29-nonaoxo-5-oxa-1,11,14,17,20,23,28-heptazatricyclo[28.3.0.07,11]tritriacontan-3-yl]-2-(butanoylamino)-3-methylpentanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C53H80N10O14/c1-9-12-43(67)61-46(31(8)10-2)50(73)60-38-27-77-53(76)39-13-11-18-62(39)51(74)37(22-32-14-16-33(64)17-15-32)59-48(71)36(23-42(54)66)57-45(69)25-55-47(70)35(20-29(5)6)56-44(68)24-41(65)34(19-28(3)4)58-49(72)40-21-30(7)26-63(40)52(38)75/h14-17,28-31,34-40,46,64H,9-13,18-27H2,1-8H3,(H2,54,66)(H,55,70)(H,56,68)(H,57,69)(H,58,72)(H,59,71)(H,60,73)(H,61,67)
InChI Key VJNXGGVCMFEVSM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C53H80N10O14
Molecular Weight 1081.30 g/mol
Exact Mass 1080.58554726 g/mol
Topological Polar Surface Area (TPSA) 351.00 Ų
XlogP 2.30
Atomic LogP (AlogP) -0.48
H-Bond Acceptor 14
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 N-[16-(2-amino-2-oxoethyl)-13-[(4-hydroxyphenyl)methyl]-32-methyl-22,27-bis(2-methylpropyl)-2,6,12,15,18,21,24,26,29-nonaoxo-5-oxa-1,11,14,17,20,23,28-heptazatricyclo[28.3.0.07,11]tritriacontan-3-yl]-2-(butanoylamino)-3-methylpentanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7454 74.54%
Caco-2 - 0.8616 86.16%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Lysosomes 0.4863 48.63%
OATP2B1 inhibitior - 0.8541 85.41%
OATP1B1 inhibitior + 0.8221 82.21%
OATP1B3 inhibitior + 0.9378 93.78%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9052 90.52%
P-glycoprotein inhibitior + 0.7493 74.93%
P-glycoprotein substrate + 0.9150 91.50%
CYP3A4 substrate + 0.7340 73.40%
CYP2C9 substrate + 0.5868 58.68%
CYP2D6 substrate - 0.8193 81.93%
CYP3A4 inhibition - 0.9102 91.02%
CYP2C9 inhibition - 0.9498 94.98%
CYP2C19 inhibition - 0.9234 92.34%
CYP2D6 inhibition - 0.8931 89.31%
CYP1A2 inhibition - 0.9498 94.98%
CYP2C8 inhibition + 0.7897 78.97%
CYP inhibitory promiscuity - 0.9681 96.81%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6174 61.74%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.8997 89.97%
Skin irritation - 0.7824 78.24%
Skin corrosion - 0.9267 92.67%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3642 36.42%
Micronuclear + 0.8900 89.00%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.8723 87.23%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.5212 52.12%
Acute Oral Toxicity (c) III 0.4550 45.50%
Estrogen receptor binding + 0.8185 81.85%
Androgen receptor binding + 0.7143 71.43%
Thyroid receptor binding + 0.5792 57.92%
Glucocorticoid receptor binding + 0.5935 59.35%
Aromatase binding + 0.6767 67.67%
PPAR gamma + 0.7966 79.66%
Honey bee toxicity - 0.7040 70.40%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.7820 78.20%

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 99.96% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.16% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.11% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.79% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 97.64% 83.82%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 96.80% 82.38%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 96.04% 95.00%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 94.93% 96.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.77% 97.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.73% 90.08%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 94.63% 93.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 94.23% 94.66%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.95% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.68% 91.11%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.46% 97.64%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 93.15% 90.93%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.58% 96.61%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.41% 99.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.25% 97.14%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 92.06% 97.23%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.23% 90.71%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.39% 95.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 89.37% 96.90%
CHEMBL2514 O95665 Neurotensin receptor 2 89.32% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.15% 85.14%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.52% 100.00%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 87.71% 96.69%
CHEMBL2073 P07947 Tyrosine-protein kinase YES 86.87% 83.14%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 86.83% 94.80%
CHEMBL1075317 P61964 WD repeat-containing protein 5 86.74% 96.33%
CHEMBL333 P08253 Matrix metalloproteinase-2 86.38% 96.31%
CHEMBL255 P29275 Adenosine A2b receptor 86.12% 98.59%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.05% 89.00%
CHEMBL3437 Q16853 Amine oxidase, copper containing 86.04% 94.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.02% 93.56%
CHEMBL3524 P56524 Histone deacetylase 4 85.72% 92.97%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 85.24% 85.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.03% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 84.28% 91.19%
CHEMBL3837 P07711 Cathepsin L 83.32% 96.61%
CHEMBL2094135 Q96BI3 Gamma-secretase 83.26% 98.05%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 82.60% 93.10%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.56% 92.88%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.26% 99.23%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.64% 95.83%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.62% 89.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.44% 82.69%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.92% 94.33%
CHEMBL2093869 P05106 Integrin alpha-IIb/beta-3 80.55% 95.42%

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 44123305
LOTUS LTS0095383
wikiData Q104199517