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5-[[5-Amino-1-[[10-(3-amino-3-oxopropyl)-22-(2-carboxyethyl)-25-(1-hydroxyethyl)-7-[(4-hydroxyphenyl)methyl]-3,6,9,12,18,21,24,27-octaoxo-4,19-di(propan-2-yl)-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-28-yl]amino]-1-oxopentan-2-yl]amino]-4-[(3-hydroxy-15-methylhexadecanoyl)amino]-5-oxopentanoic acid

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 38761540-da48-46f9-8a0e-dccf1bb11d4b
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 5-[[5-amino-1-[[10-(3-amino-3-oxopropyl)-22-(2-carboxyethyl)-25-(1-hydroxyethyl)-7-[(4-hydroxyphenyl)methyl]-3,6,9,12,18,21,24,27-octaoxo-4,19-di(propan-2-yl)-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-28-yl]amino]-1-oxopentan-2-yl]amino]-4-[(3-hydroxy-15-methylhexadecanoyl)amino]-5-oxopentanoic acid
SMILES (Canonical) CC(C)CCCCCCCCCCCC(CC(=O)NC(CCC(=O)O)C(=O)NC(CCCN)C(=O)NC1CC2=CC=C(C=C2)OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C3CCCN3C(=O)C(NC(=O)C(NC(=O)C(NC1=O)C(C)O)CCC(=O)O)C(C)C)CCC(=O)N)CC4=CC=C(C=C4)O)C(C)C)O
SMILES (Isomeric) CC(C)CCCCCCCCCCCC(CC(=O)NC(CCC(=O)O)C(=O)NC(CCCN)C(=O)NC1CC2=CC=C(C=C2)OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C3CCCN3C(=O)C(NC(=O)C(NC(=O)C(NC1=O)C(C)O)CCC(=O)O)C(C)C)CCC(=O)N)CC4=CC=C(C=C4)O)C(C)C)O
InChI InChI=1S/C74H114N12O20/c1-42(2)19-15-13-11-9-8-10-12-14-16-20-49(89)41-59(91)77-52(32-35-60(92)93)66(97)78-51(21-17-37-75)65(96)81-56-40-47-25-29-50(30-26-47)106-74(105)63(44(5)6)84-69(100)55(39-46-23-27-48(88)28-24-46)82-67(98)53(31-34-58(76)90)79-71(102)57-22-18-38-86(57)73(104)62(43(3)4)83-68(99)54(33-36-61(94)95)80-72(103)64(45(7)87)85-70(56)101/h23-30,42-45,49,51-57,62-64,87-89H,8-22,31-41,75H2,1-7H3,(H2,76,90)(H,77,91)(H,78,97)(H,79,102)(H,80,103)(H,81,96)(H,82,98)(H,83,99)(H,84,100)(H,85,101)(H,92,93)(H,94,95)
InChI Key YSVUCLAEKACKML-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C74H114N12O20
Molecular Weight 1491.80 g/mol
Exact Mass 1490.82723407 g/mol
Topological Polar Surface Area (TPSA) 513.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 1.58
H-Bond Acceptor 19
H-Bond Donor 16
Rotatable Bonds 36

Synonyms

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5-[[5-amino-1-[[10-(3-amino-3-oxopropyl)-22-(2-carboxyethyl)-25-(1-hydroxyethyl)-7-[(4-hydroxyphenyl)methyl]-3,6,9,12,18,21,24,27-octaoxo-4,19-di(propan-2-yl)-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-28-yl]amino]-1-oxopentan-2-yl]amino]-4-[(3-hydroxy-15-methylhexadecanoyl)amino]-5-oxopentanoic acid
5-((5-amino-1-((10-(3-amino-3-oxopropyl)-22-(2-carboxyethyl)-25-(1-hydroxyethyl)-7-((4-hydroxyphenyl)methyl)-3,6,9,12,18,21,24,27-octaoxo-4,19-di(propan-2-yl)-2-oxa-5,8,11,17,20,23,26-heptazatricyclo(28.2.2.013,17)tetratriaconta-1(33),30(34),31-trien-28-yl)amino)-1-oxopentan-2-yl)amino)-4-((3-hydroxy-15-methylhexadecanoyl)amino)-5-oxopentanoic acid
RefChem:183472
4-((4-Amino-1-((22-(2-carboxyethyl)-6,9,12,21,24,27-hexahydroxy-10-(2-(C-hydroxycarbonimidoyl)ethyl)-25-(1-hydroxyethyl)-7-((4-hydroxyphenyl)methyl)-3,18-dioxo-4,19-bis(propan-2-yl)-2-oxa-5,8,11,17,20,23,26-heptaazatricyclo(28.2.2.0,)tetratriaconta-1(32),5,8,11,20,23,26,30,33-nonaen-28-yl)-C-hydroxycarbonimidoyl)butyl)-C-hydroxycarbonimidoyl)-4-((1,3-dihydroxy-15-methylhexadecylidene)amino)butanoate
4-[(4-Amino-1-{[22-(2-carboxyethyl)-6,9,12,21,24,27-hexahydroxy-10-[2-(C-hydroxycarbonimidoyl)ethyl]-25-(1-hydroxyethyl)-7-[(4-hydroxyphenyl)methyl]-3,18-dioxo-4,19-bis(propan-2-yl)-2-oxa-5,8,11,17,20,23,26-heptaazatricyclo[28.2.2.0,]tetratriaconta-1(32),5,8,11,20,23,26,30,33-nonaen-28-yl]-C-hydroxycarbonimidoyl}butyl)-C-hydroxycarbonimidoyl]-4-[(1,3-dihydroxy-15-methylhexadecylidene)amino]butanoate
SCHEMBL30617889
CHEBI:224336

2D Structure

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2D Structure of 5-[[5-Amino-1-[[10-(3-amino-3-oxopropyl)-22-(2-carboxyethyl)-25-(1-hydroxyethyl)-7-[(4-hydroxyphenyl)methyl]-3,6,9,12,18,21,24,27-octaoxo-4,19-di(propan-2-yl)-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-28-yl]amino]-1-oxopentan-2-yl]amino]-4-[(3-hydroxy-15-methylhexadecanoyl)amino]-5-oxopentanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5403 54.03%
Caco-2 - 0.8636 86.36%
Blood Brain Barrier - 0.9750 97.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Lysosomes 0.5026 50.26%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8421 84.21%
OATP1B3 inhibitior + 0.9303 93.03%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9475 94.75%
P-glycoprotein inhibitior + 0.7419 74.19%
P-glycoprotein substrate + 0.8861 88.61%
CYP3A4 substrate + 0.7467 74.67%
CYP2C9 substrate - 0.5968 59.68%
CYP2D6 substrate - 0.7892 78.92%
CYP3A4 inhibition - 0.8319 83.19%
CYP2C9 inhibition - 0.9136 91.36%
CYP2C19 inhibition - 0.8730 87.30%
CYP2D6 inhibition - 0.8771 87.71%
CYP1A2 inhibition - 0.9695 96.95%
CYP2C8 inhibition + 0.7978 79.78%
CYP inhibitory promiscuity - 0.9403 94.03%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5919 59.19%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.8957 89.57%
Skin irritation - 0.7850 78.50%
Skin corrosion - 0.9310 93.10%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7223 72.23%
Micronuclear + 0.8600 86.00%
Hepatotoxicity + 0.5177 51.77%
skin sensitisation - 0.8842 88.42%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.5724 57.24%
Acute Oral Toxicity (c) III 0.5565 55.65%
Estrogen receptor binding + 0.5826 58.26%
Androgen receptor binding + 0.7448 74.48%
Thyroid receptor binding + 0.6751 67.51%
Glucocorticoid receptor binding + 0.7868 78.68%
Aromatase binding + 0.7532 75.32%
PPAR gamma + 0.7684 76.84%
Honey bee toxicity - 0.6815 68.15%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9424 94.24%

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 99.95% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.46% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.25% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.18% 91.11%
CHEMBL3837 P07711 Cathepsin L 98.62% 96.61%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.29% 85.14%
CHEMBL5103 Q969S8 Histone deacetylase 10 97.82% 90.08%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.65% 99.17%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 97.55% 82.38%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 96.82% 90.71%
CHEMBL236 P41143 Delta opioid receptor 95.94% 99.35%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.64% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 95.46% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 95.45% 93.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 94.60% 94.66%
CHEMBL2094135 Q96BI3 Gamma-secretase 94.46% 98.05%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 92.01% 85.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.92% 95.89%
CHEMBL1255126 O15151 Protein Mdm4 91.86% 90.20%
CHEMBL1293287 P14735 Insulin-degrading enzyme 91.66% 88.10%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 91.44% 95.50%
CHEMBL2514 O95665 Neurotensin receptor 2 91.24% 100.00%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 91.23% 96.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.11% 95.56%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 91.06% 95.00%
CHEMBL3524 P56524 Histone deacetylase 4 90.36% 92.97%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 90.20% 97.64%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.94% 93.56%
CHEMBL1937 Q92769 Histone deacetylase 2 89.76% 94.75%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 88.98% 96.90%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.49% 96.47%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.43% 97.14%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 88.33% 96.67%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 87.95% 98.33%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 87.52% 90.93%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.30% 82.69%
CHEMBL1902 P62942 FK506-binding protein 1A 87.11% 97.05%
CHEMBL1075317 P61964 WD repeat-containing protein 5 86.43% 96.33%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 86.26% 97.23%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 86.16% 98.94%
CHEMBL220 P22303 Acetylcholinesterase 85.92% 94.45%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 85.56% 82.86%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.44% 89.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.40% 100.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 83.30% 88.56%
CHEMBL340 P08684 Cytochrome P450 3A4 82.90% 91.19%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.79% 97.33%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 81.75% 88.42%
CHEMBL5203 P33316 dUTP pyrophosphatase 81.44% 99.18%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 80.73% 100.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.39% 99.15%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.14% 92.88%
CHEMBL4330 Q9NS75 Cysteinyl leukotriene receptor 2 80.04% 98.00%

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 73309054
LOTUS LTS0206578
wikiData Q105360854