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N-[1-[1-[1-[1-[1-[1-[1-[1-[1-[1-[1-[1-[1-[1-[1-[[6,9-bis(2-aminoethyl)-5,8,11,14,17,20,23-heptahydroxy-21-(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-12,18,25-trimethyl-2-oxo-15-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacosa-4,7,10,13,16,19,22-heptaen-24-yl]imino]-1-hydroxybut-2-en-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxybut-2-en-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxybut-2-en-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]-1-[2-(1,3-dihydroxydecylideneamino)but-2-enoyl]pyrrolidine-2-carboximidic 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 397e6348-e731-4ec3-b28b-6177b7b2aaec
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name N-[1-[1-[1-[1-[1-[1-[1-[1-[1-[1-[1-[1-[1-[1-[1-[[6,9-bis(2-aminoethyl)-5,8,11,14,17,20,23-heptahydroxy-21-(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-12,18,25-trimethyl-2-oxo-15-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacosa-4,7,10,13,16,19,22-heptaen-24-yl]imino]-1-hydroxybut-2-en-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxybut-2-en-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxybut-2-en-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]-1-[2-(1,3-dihydroxydecylideneamino)but-2-enoyl]pyrrolidine-2-carboximidic acid
SMILES (Canonical) CCCCCCCC(CC(=NC(=CC)C(=O)N1CCCC1C(=NC(C(C)C)C(=NC(C)C(=NC(C)C(=NC(C(C)C)C(=NC(CC(C)C)C(=NC(C)C(=NC(C)C(=NC(=CC)C(=NC(C(C)C)C(=NC(=CC)C(=NC(C)C(=NC(C(C)C)C(=NC(C)C(=NC(C)C(=NC(=CC)C(=NC2C(OC(=O)C(N=C(C(N=C(C(N=C(C(N=C(C(N=C(C(N=C(C(N=C2O)CO)O)C)O)C(C)C)O)C)O)CCN)O)CCN)O)CC3=CC=C(C=C3)O)C)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O
SMILES (Isomeric) CCCCCCCC(CC(=NC(=CC)C(=O)N1CCCC1C(=NC(C(C)C)C(=NC(C)C(=NC(C)C(=NC(C(C)C)C(=NC(CC(C)C)C(=NC(C)C(=NC(C)C(=NC(=CC)C(=NC(C(C)C)C(=NC(=CC)C(=NC(C)C(=NC(C(C)C)C(=NC(C)C(=NC(C)C(=NC(=CC)C(=NC2C(OC(=O)C(N=C(C(N=C(C(N=C(C(N=C(C(N=C(C(N=C(C(N=C2O)CO)O)C)O)C(C)C)O)C)O)CCN)O)CCN)O)CC3=CC=C(C=C3)O)C)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O
InChI InChI=1S/C113H183N27O30/c1-28-33-34-35-36-38-71(143)51-82(144)125-75(32-5)112(168)140-48-37-39-81(140)105(161)138-85(56(12)13)108(164)123-61(20)91(147)118-65(24)95(151)136-86(57(14)15)110(166)131-78(49-53(6)7)103(159)120-59(18)89(145)116-62(21)92(148)126-73(30-3)99(155)137-87(58(16)17)109(165)128-72(29-2)98(154)119-66(25)96(152)134-83(54(8)9)106(162)122-60(19)90(146)117-63(22)93(149)127-74(31-4)100(156)139-88-68(27)170-113(169)79(50-69-40-42-70(142)43-41-69)132-102(158)77(45-47-115)130-101(157)76(44-46-114)129-94(150)64(23)124-107(163)84(55(10)11)135-97(153)67(26)121-104(160)80(52-141)133-111(88)167/h29-32,40-43,53-68,71,76-81,83-88,141-143H,28,33-39,44-52,114-115H2,1-27H3,(H,116,145)(H,117,146)(H,118,147)(H,119,154)(H,120,159)(H,121,160)(H,122,162)(H,123,164)(H,124,163)(H,125,144)(H,126,148)(H,127,149)(H,128,165)(H,129,150)(H,130,157)(H,131,166)(H,132,158)(H,133,167)(H,134,152)(H,135,153)(H,136,151)(H,137,155)(H,138,161)(H,139,156)
InChI Key UMIOOXCZNZIVGY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C113H183N27O30
Molecular Weight 2399.80 g/mol
Exact Mass 2399.3657724 g/mol
Topological Polar Surface Area (TPSA) 942.00 Ų
XlogP 14.80
Atomic LogP (AlogP) 15.12
H-Bond Acceptor 32
H-Bond Donor 29
Rotatable Bonds 56

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[1-[1-[1-[1-[1-[1-[1-[1-[1-[1-[1-[1-[1-[1-[1-[[6,9-bis(2-aminoethyl)-5,8,11,14,17,20,23-heptahydroxy-21-(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-12,18,25-trimethyl-2-oxo-15-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacosa-4,7,10,13,16,19,22-heptaen-24-yl]imino]-1-hydroxybut-2-en-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxybut-2-en-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxybut-2-en-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]-1-[2-(1,3-dihydroxydecylideneamino)but-2-enoyl]pyrrolidine-2-carboximidic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8483 84.83%
Caco-2 - 0.8554 85.54%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Lysosomes 0.3929 39.29%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8007 80.07%
OATP1B3 inhibitior + 0.9203 92.03%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9787 97.87%
P-glycoprotein inhibitior + 0.7419 74.19%
P-glycoprotein substrate + 0.8518 85.18%
CYP3A4 substrate + 0.7528 75.28%
CYP2C9 substrate - 0.8028 80.28%
CYP2D6 substrate - 0.8305 83.05%
CYP3A4 inhibition - 0.5115 51.15%
CYP2C9 inhibition - 0.8643 86.43%
CYP2C19 inhibition - 0.8302 83.02%
CYP2D6 inhibition - 0.8865 88.65%
CYP1A2 inhibition - 0.8787 87.87%
CYP2C8 inhibition + 0.8475 84.75%
CYP inhibitory promiscuity - 0.8877 88.77%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.5708 57.08%
Eye corrosion - 0.9846 98.46%
Eye irritation - 0.8954 89.54%
Skin irritation - 0.7632 76.32%
Skin corrosion - 0.9098 90.98%
Ames mutagenesis - 0.5619 56.19%
Human Ether-a-go-go-Related Gene inhibition + 0.7441 74.41%
Micronuclear + 0.8100 81.00%
Hepatotoxicity - 0.5351 53.51%
skin sensitisation - 0.8384 83.84%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.6369 63.69%
Acute Oral Toxicity (c) III 0.5688 56.88%
Estrogen receptor binding - 0.5101 51.01%
Androgen receptor binding + 0.7716 77.16%
Thyroid receptor binding + 0.8101 81.01%
Glucocorticoid receptor binding + 0.8348 83.48%
Aromatase binding + 0.7745 77.45%
PPAR gamma + 0.7907 79.07%
Honey bee toxicity - 0.6442 64.42%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5533 55.33%
Fish aquatic toxicity + 0.9591 95.91%

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 99.59% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.05% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.13% 97.25%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.75% 93.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.95% 91.11%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 96.83% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.16% 97.09%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 95.99% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.62% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.83% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.65% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.52% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.13% 86.33%
CHEMBL2514 O95665 Neurotensin receptor 2 92.41% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 91.71% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.17% 95.89%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 90.81% 93.10%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 89.77% 98.46%
CHEMBL1978 P11511 Cytochrome P450 19A1 89.68% 91.76%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.18% 93.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.06% 90.08%
CHEMBL1902 P62942 FK506-binding protein 1A 87.41% 97.05%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 87.19% 82.38%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.95% 95.50%
CHEMBL4581 P52732 Kinesin-like protein 1 84.59% 93.18%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.57% 96.47%
CHEMBL2189110 Q15910 Histone-lysine N-methyltransferase EZH2 83.15% 97.50%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 82.89% 96.37%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.62% 96.90%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 82.59% 97.64%
CHEMBL268 P43235 Cathepsin K 82.46% 96.85%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 81.64% 92.86%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 80.44% 97.29%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.17% 89.00%

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 163052834
LOTUS LTS0004376
wikiData Q104198372