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N-(3-amino-3-oxoprop-1-en-2-yl)-2-[(21E)-9,30-dihydroxy-18-(1-hydroxyethyl)-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decazadecacyclo[26.16.6.229,40.12,5.112,15.122,25.138,41.147,50.06,11.034,39]heptapentaconta-2(57),4,6,8,10,12(56),14,22(55),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 2da96ed9-8cef-4efb-a66a-8afbf657fb2b
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Indolecarboxylic acids and derivatives
IUPAC Name N-(3-amino-3-oxoprop-1-en-2-yl)-2-[(21E)-9,30-dihydroxy-18-(1-hydroxyethyl)-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decazadecacyclo[26.16.6.229,40.12,5.112,15.122,25.138,41.147,50.06,11.034,39]heptapentaconta-2(57),4,6,8,10,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-1,3-thiazole-4-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C52H43N13O15S5/c1-17(40(53)69)54-41(70)26-14-84-49(60-26)36-30(67)8-21-34(62-36)25-12-82-47(57-25)24-11-80-51(75)35-22-10-78-39(38(68)52(76)79-9-20-6-5-7-23(55-35)31(20)22)37(50-61-27(15-85-50)42(71)56-24)65-44(73)29-16-83-48(59-29)33(19(3)77-4)64-45(74)32(18(2)66)63-43(72)28-13-81-46(21)58-28/h5-8,12-16,18,24,32,37-39,55,66-68H,1,9-11H2,2-4H3,(H2,53,69)(H,54,70)(H,56,71)(H,63,72)(H,64,74)(H,65,73)/b33-19+
InChI Key OOHKUNIJVRTPMS-HNSNBQBZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C52H43N13O15S5
Molecular Weight 1250.30 g/mol
Exact Mass 1249.16051358 g/mol
Topological Polar Surface Area (TPSA) 555.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 3.34
H-Bond Acceptor 26
H-Bond Donor 10
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-(3-amino-3-oxoprop-1-en-2-yl)-2-[(21E)-9,30-dihydroxy-18-(1-hydroxyethyl)-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decazadecacyclo[26.16.6.229,40.12,5.112,15.122,25.138,41.147,50.06,11.034,39]heptapentaconta-2(57),4,6,8,10,12(56),14,22(55),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 + 0.7419 74.19%
Caco-2 - 0.8582 85.82%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.4719 47.19%
OATP2B1 inhibitior - 0.8563 85.63%
OATP1B1 inhibitior + 0.8173 81.73%
OATP1B3 inhibitior + 0.9306 93.06%
MATE1 inhibitior - 0.8209 82.09%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9454 94.54%
P-glycoprotein inhibitior + 0.7452 74.52%
P-glycoprotein substrate + 0.8547 85.47%
CYP3A4 substrate + 0.7571 75.71%
CYP2C9 substrate - 0.5987 59.87%
CYP2D6 substrate - 0.8662 86.62%
CYP3A4 inhibition - 0.5100 51.00%
CYP2C9 inhibition - 0.7176 71.76%
CYP2C19 inhibition - 0.6328 63.28%
CYP2D6 inhibition - 0.8729 87.29%
CYP1A2 inhibition - 0.6992 69.92%
CYP2C8 inhibition + 0.8449 84.49%
CYP inhibitory promiscuity - 0.5677 56.77%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5522 55.22%
Eye corrosion - 0.9830 98.30%
Eye irritation - 0.8977 89.77%
Skin irritation - 0.7690 76.90%
Skin corrosion - 0.9221 92.21%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7246 72.46%
Micronuclear + 0.8400 84.00%
Hepatotoxicity - 0.5270 52.70%
skin sensitisation - 0.8366 83.66%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.6295 62.95%
Acute Oral Toxicity (c) III 0.5843 58.43%
Estrogen receptor binding + 0.6864 68.64%
Androgen receptor binding + 0.7786 77.86%
Thyroid receptor binding + 0.6968 69.68%
Glucocorticoid receptor binding + 0.7077 70.77%
Aromatase binding + 0.7181 71.81%
PPAR gamma + 0.7760 77.60%
Honey bee toxicity - 0.6165 61.65%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9433 94.33%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.71% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.52% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.18% 96.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 98.92% 93.03%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 98.60% 83.10%
CHEMBL2581 P07339 Cathepsin D 98.21% 98.95%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 97.61% 96.21%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 97.45% 80.96%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.41% 85.14%
CHEMBL213 P08588 Beta-1 adrenergic receptor 97.29% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 96.60% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.36% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.33% 94.00%
CHEMBL1951 P21397 Monoamine oxidase A 94.00% 91.49%
CHEMBL4040 P28482 MAP kinase ERK2 93.28% 83.82%
CHEMBL4302 P08183 P-glycoprotein 1 93.01% 92.98%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 92.09% 92.62%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.12% 99.15%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.07% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 89.23% 91.19%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 89.07% 85.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.78% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.46% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 87.97% 94.73%
CHEMBL2535 P11166 Glucose transporter 87.70% 98.75%
CHEMBL3384 Q16512 Protein kinase N1 87.21% 80.71%
CHEMBL2243 O00519 Anandamide amidohydrolase 87.02% 97.53%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 86.66% 95.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.30% 90.71%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 85.86% 96.00%
CHEMBL4531 P17931 Galectin-3 84.66% 96.90%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.36% 92.88%
CHEMBL3310 Q96DB2 Histone deacetylase 11 84.00% 88.56%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.16% 91.24%
CHEMBL5028 O14672 ADAM10 83.10% 97.50%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.96% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.71% 100.00%
CHEMBL3038469 P24941 CDK2/Cyclin A 81.92% 91.38%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 81.89% 96.39%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.66% 96.67%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 81.19% 81.14%
CHEMBL4630 O14757 Serine/threonine-protein kinase Chk1 81.12% 97.03%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 80.73% 95.17%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 80.48% 82.86%

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 136709104
LOTUS LTS0026717
wikiData Q105195385