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22-[10-(9-Ethyl-4-hydroxy-3,5,11-trimethyl-8-oxo-1-oxa-7-azaspiro[5.5]undecan-2-yl)-9-hydroxy-8-methyldeca-2,4-dien-2-yl]-16-hydroxy-3-[(3-hydroxyphenyl)methyl]-12-methoxy-12,15-dimethyl-6-propan-2-yl-13,23-dioxa-1,4,7,29-tetrazatricyclo[23.3.1.09,14]nonacosa-17,19-diene-2,5,8,24-tetrone

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 346ed7a1-2cd7-44c9-8fe2-9d7b8185e0c3
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 22-[10-(9-ethyl-4-hydroxy-3,5,11-trimethyl-8-oxo-1-oxa-7-azaspiro[5.5]undecan-2-yl)-9-hydroxy-8-methyldeca-2,4-dien-2-yl]-16-hydroxy-3-[(3-hydroxyphenyl)methyl]-12-methoxy-12,15-dimethyl-6-propan-2-yl-13,23-dioxa-1,4,7,29-tetrazatricyclo[23.3.1.09,14]nonacosa-17,19-diene-2,5,8,24-tetrone
SMILES (Canonical) CCC1CC(C2(C(C(C(C(O2)CC(C(C)CCC=CC=C(C)C3CC=CC=CC(C(C4C(CCC(O4)(C)OC)C(=O)NC(C(=O)NC(C(=O)N5CCCC(N5)C(=O)O3)CC6=CC(=CC=C6)O)C(C)C)C)O)O)C)O)C)NC1=O)C
SMILES (Isomeric) CCC1CC(C2(C(C(C(C(O2)CC(C(C)CCC=CC=C(C)C3CC=CC=CC(C(C4C(CCC(O4)(C)OC)C(=O)NC(C(=O)NC(C(=O)N5CCCC(N5)C(=O)O3)CC6=CC(=CC=C6)O)C(C)C)C)O)O)C)O)C)NC1=O)C
InChI InChI=1S/C61H93N5O13/c1-12-43-31-38(6)61(64-55(43)71)41(9)53(70)40(8)51(78-61)34-49(69)36(4)21-15-13-16-22-37(5)50-27-18-14-17-26-48(68)39(7)54-45(28-29-60(10,76-11)79-54)56(72)63-52(35(2)3)57(73)62-47(33-42-23-19-24-44(67)32-42)58(74)66-30-20-25-46(65-66)59(75)77-50/h13-14,16-19,22-24,26,32,35-36,38-41,43,45-54,65,67-70H,12,15,20-21,25,27-31,33-34H2,1-11H3,(H,62,73)(H,63,72)(H,64,71)
InChI Key GYXRDKLWEUPOMU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C61H93N5O13
Molecular Weight 1104.40 g/mol
Exact Mass 1103.67698804 g/mol
Topological Polar Surface Area (TPSA) 255.00 Ų
XlogP 8.50
Atomic LogP (AlogP) 6.22
H-Bond Acceptor 14
H-Bond Donor 8
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 22-[10-(9-Ethyl-4-hydroxy-3,5,11-trimethyl-8-oxo-1-oxa-7-azaspiro[5.5]undecan-2-yl)-9-hydroxy-8-methyldeca-2,4-dien-2-yl]-16-hydroxy-3-[(3-hydroxyphenyl)methyl]-12-methoxy-12,15-dimethyl-6-propan-2-yl-13,23-dioxa-1,4,7,29-tetrazatricyclo[23.3.1.09,14]nonacosa-17,19-diene-2,5,8,24-tetrone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5635 56.35%
Caco-2 - 0.8622 86.22%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.6959 69.59%
OATP2B1 inhibitior - 0.8623 86.23%
OATP1B1 inhibitior + 0.7847 78.47%
OATP1B3 inhibitior + 0.9136 91.36%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9785 97.85%
P-glycoprotein inhibitior + 0.7438 74.38%
P-glycoprotein substrate + 0.8694 86.94%
CYP3A4 substrate + 0.7601 76.01%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8548 85.48%
CYP3A4 inhibition - 0.7551 75.51%
CYP2C9 inhibition - 0.7329 73.29%
CYP2C19 inhibition - 0.7648 76.48%
CYP2D6 inhibition - 0.8917 89.17%
CYP1A2 inhibition - 0.8379 83.79%
CYP2C8 inhibition + 0.8561 85.61%
CYP inhibitory promiscuity - 0.9229 92.29%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.5643 56.43%
Eye corrosion - 0.9843 98.43%
Eye irritation - 0.8983 89.83%
Skin irritation - 0.7567 75.67%
Skin corrosion - 0.9249 92.49%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7295 72.95%
Micronuclear + 0.8200 82.00%
Hepatotoxicity - 0.5495 54.95%
skin sensitisation - 0.8390 83.90%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.8687 86.87%
Acute Oral Toxicity (c) III 0.6469 64.69%
Estrogen receptor binding + 0.7725 77.25%
Androgen receptor binding + 0.7656 76.56%
Thyroid receptor binding + 0.7056 70.56%
Glucocorticoid receptor binding + 0.7926 79.26%
Aromatase binding + 0.5780 57.80%
PPAR gamma + 0.8338 83.38%
Honey bee toxicity - 0.6001 60.01%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9762 97.62%

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 99.86% 98.95%
CHEMBL1949 P62937 Cyclophilin A 99.29% 98.57%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.22% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.18% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.75% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.13% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.89% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.60% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 95.72% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 95.33% 97.14%
CHEMBL5203 P33316 dUTP pyrophosphatase 94.98% 99.18%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 94.37% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.12% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.97% 90.08%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.67% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.38% 89.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 91.71% 82.38%
CHEMBL226 P30542 Adenosine A1 receptor 90.85% 95.93%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 90.38% 93.40%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 90.11% 91.07%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 89.54% 95.58%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.91% 93.56%
CHEMBL1902 P62942 FK506-binding protein 1A 88.68% 97.05%
CHEMBL1937 Q92769 Histone deacetylase 2 88.30% 94.75%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 87.99% 92.50%
CHEMBL4616 Q92847 Ghrelin receptor 87.33% 92.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 87.30% 91.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.74% 92.62%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.48% 90.71%
CHEMBL2535 P11166 Glucose transporter 85.93% 98.75%
CHEMBL213 P08588 Beta-1 adrenergic receptor 85.86% 95.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.41% 93.03%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 85.25% 95.83%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.01% 99.23%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.45% 82.69%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.61% 89.50%
CHEMBL236 P41143 Delta opioid receptor 83.46% 99.35%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.36% 100.00%
CHEMBL233 P35372 Mu opioid receptor 82.06% 97.93%
CHEMBL340 P08684 Cytochrome P450 3A4 82.03% 91.19%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.72% 96.47%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.12% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.44% 99.17%
CHEMBL325 Q13547 Histone deacetylase 1 80.11% 95.92%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.09% 96.90%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.03% 99.15%

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 53864746
LOTUS LTS0214710
wikiData Q104167616