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N-(3-amino-3-oxoprop-1-en-2-yl)-2-[21-ethylidene-9,30-dihydroxy-18-(1-hydroxyethyl)-40-methyl-16,19,26,31,42,46-hexaoxo-32-oxa-3,13,23,43,49-pentathia-7,17,20,27,45,51,52,53,54,55-decazanonacyclo[26.16.6.12,5.112,15.122,25.138,41.147,50.06,11.034,39]pentapentaconta-2(55),4,6,8,10,12(54),14,22(53),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-1,3-thiazole-4-carboxamide

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 e8be082c-1906-4e22-9fe8-0144b179e194
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Indolecarboxylic acids and derivatives
IUPAC Name N-(3-amino-3-oxoprop-1-en-2-yl)-2-[21-ethylidene-9,30-dihydroxy-18-(1-hydroxyethyl)-40-methyl-16,19,26,31,42,46-hexaoxo-32-oxa-3,13,23,43,49-pentathia-7,17,20,27,45,51,52,53,54,55-decazanonacyclo[26.16.6.12,5.112,15.122,25.138,41.147,50.06,11.034,39]pentapentaconta-2(55),4,6,8,10,12(54),14,22(53),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-1,3-thiazole-4-carboxamide
SMILES (Canonical) CC=C1C2=NC(=CS2)C(=O)NC3CC(C(=O)OCC4=C5C(=C(C(=O)SCC(C6=NC(=CS6)C7=NC(=C(C=C7C8=NC(=CS8)C(=O)NC(C(=O)N1)C(C)O)O)C9=NC(=CS9)C(=O)NC(=C)C(=O)N)NC(=O)C1=CSC3=N1)NC5=CC=C4)C)O
SMILES (Isomeric) CC=C1C2=NC(=CS2)C(=O)NC3CC(C(=O)OCC4=C5C(=C(C(=O)SCC(C6=NC(=CS6)C7=NC(=C(C=C7C8=NC(=CS8)C(=O)NC(C(=O)N1)C(C)O)O)C9=NC(=CS9)C(=O)NC(=C)C(=O)N)NC(=O)C1=CSC3=N1)NC5=CC=C4)C)O
InChI InChI=1S/C51H43N13O12S6/c1-5-23-46-60-28(14-79-46)41(70)56-25-10-33(67)50(74)76-11-21-7-6-8-24-34(21)18(2)35(54-24)51(75)82-17-31(57-42(71)29-15-80-47(25)61-29)48-58-26(12-78-48)37-22(45-59-30(13-77-45)43(72)64-36(20(4)65)44(73)55-23)9-32(66)38(63-37)49-62-27(16-81-49)40(69)53-19(3)39(52)68/h5-9,12-16,20,25,31,33,36,54,65-67H,3,10-11,17H2,1-2,4H3,(H2,52,68)(H,53,69)(H,55,73)(H,56,70)(H,57,71)(H,64,72)
InChI Key OQAOHXRUMXWDLQ-UHFFFAOYSA-N
Popularity 68 references in papers

Physical and Chemical Properties

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Molecular Formula C51H43N13O12S6
Molecular Weight 1222.40 g/mol
Exact Mass 1221.14784090 g/mol
Topological Polar Surface Area (TPSA) 552.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 4.88
H-Bond Acceptor 24
H-Bond Donor 10
Rotatable Bonds 5

Synonyms

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56377-79-8
BCP19080
AKOS032960409
SB67374
AC-35858
FT-0696937

2D Structure

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2D Structure of N-(3-amino-3-oxoprop-1-en-2-yl)-2-[21-ethylidene-9,30-dihydroxy-18-(1-hydroxyethyl)-40-methyl-16,19,26,31,42,46-hexaoxo-32-oxa-3,13,23,43,49-pentathia-7,17,20,27,45,51,52,53,54,55-decazanonacyclo[26.16.6.12,5.112,15.122,25.138,41.147,50.06,11.034,39]pentapentaconta-2(55),4,6,8,10,12(54),14,22(53),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-1,3-thiazole-4-carboxamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6974 69.74%
Caco-2 - 0.8593 85.93%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.5253 52.53%
OATP2B1 inhibitior - 0.8557 85.57%
OATP1B1 inhibitior + 0.8210 82.10%
OATP1B3 inhibitior + 0.9282 92.82%
MATE1 inhibitior - 0.7809 78.09%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9606 96.06%
P-glycoprotein inhibitior + 0.7450 74.50%
P-glycoprotein substrate + 0.8440 84.40%
CYP3A4 substrate + 0.7548 75.48%
CYP2C9 substrate - 0.6014 60.14%
CYP2D6 substrate - 0.8576 85.76%
CYP3A4 inhibition - 0.7534 75.34%
CYP2C9 inhibition - 0.7221 72.21%
CYP2C19 inhibition - 0.6374 63.74%
CYP2D6 inhibition - 0.8927 89.27%
CYP1A2 inhibition - 0.7400 74.00%
CYP2C8 inhibition + 0.8379 83.79%
CYP inhibitory promiscuity - 0.6396 63.96%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5243 52.43%
Eye corrosion - 0.9832 98.32%
Eye irritation - 0.8982 89.82%
Skin irritation - 0.7721 77.21%
Skin corrosion - 0.9219 92.19%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7347 73.47%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.8330 83.30%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.6939 69.39%
Acute Oral Toxicity (c) III 0.5784 57.84%
Estrogen receptor binding + 0.7046 70.46%
Androgen receptor binding + 0.7914 79.14%
Thyroid receptor binding + 0.7022 70.22%
Glucocorticoid receptor binding + 0.6631 66.31%
Aromatase binding + 0.7076 70.76%
PPAR gamma + 0.7682 76.82%
Honey bee toxicity - 0.6450 64.50%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6041 60.41%
Fish aquatic toxicity + 0.9361 93.61%

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
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 99.25% 93.03%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.12% 91.11%
CHEMBL4302 P08183 P-glycoprotein 1 98.83% 92.98%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 98.73% 96.21%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 98.35% 83.10%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.35% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.12% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 97.66% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.44% 95.56%
CHEMBL230 P35354 Cyclooxygenase-2 96.22% 89.63%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.60% 89.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 94.11% 95.71%
CHEMBL2581 P07339 Cathepsin D 93.95% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.91% 94.00%
CHEMBL213 P08588 Beta-1 adrenergic receptor 93.47% 95.56%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 92.81% 85.11%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 92.76% 96.47%
CHEMBL1937 Q92769 Histone deacetylase 2 91.50% 94.75%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.47% 96.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.38% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.29% 85.14%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 89.86% 80.96%
CHEMBL3310 Q96DB2 Histone deacetylase 11 89.68% 88.56%
CHEMBL3401 O75469 Pregnane X receptor 88.98% 94.73%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.93% 95.50%
CHEMBL1829 O15379 Histone deacetylase 3 87.68% 95.00%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 87.68% 95.58%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.06% 100.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.54% 99.15%
CHEMBL3384 Q16512 Protein kinase N1 86.35% 80.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.31% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.11% 86.33%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.39% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.24% 93.56%
CHEMBL4530 P00488 Coagulation factor XIII 85.15% 96.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.95% 90.71%
CHEMBL1951 P21397 Monoamine oxidase A 84.91% 91.49%
CHEMBL3038469 P24941 CDK2/Cyclin A 84.74% 91.38%
CHEMBL340 P08684 Cytochrome P450 3A4 84.37% 91.19%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 83.75% 96.67%
CHEMBL5028 O14672 ADAM10 83.01% 97.50%
CHEMBL2535 P11166 Glucose transporter 82.71% 98.75%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.08% 96.90%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 80.53% 97.31%
CHEMBL4208 P20618 Proteasome component C5 80.47% 90.00%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 80.42% 91.79%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 80.40% 93.10%

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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Cross-Links

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PubChem 16130051
LOTUS LTS0198779
wikiData Q104193609