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(2E)-N-(3-amino-3-oxoprop-1-en-2-yl)-2-[(1S,18S,21E,28S,29S,30S)-30-[(2S,4S,5R,6S)-5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-52-hydroxy-18-[(1R)-1-hydroxyethyl]-21-(1-methoxyethylidene)-9,16,19,26,31,42,46-heptaoxo-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),4,6,10,12(56),14,22(55),24,34(39),35,37,40,47,50-tetradecaen-8-ylidene]-3H-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 ee299635-590c-49e1-a2f1-40958444bb79
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name (2E)-N-(3-amino-3-oxoprop-1-en-2-yl)-2-[(1S,18S,21E,28S,29S,30S)-30-[(2S,4S,5R,6S)-5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-52-hydroxy-18-[(1R)-1-hydroxyethyl]-21-(1-methoxyethylidene)-9,16,19,26,31,42,46-heptaoxo-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),4,6,10,12(56),14,22(55),24,34(39),35,37,40,47,50-tetradecaen-8-ylidene]-3H-1,3-thiazole-4-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C61H60N14O18S5/c1-22(48(62)78)63-49(79)31-19-97-57(68-31)42-36(77)12-27-41(70-42)30-17-95-55(65-30)29-16-91-59(84)44-28-15-89-45(46(93-37-13-61(5,86)47(74(6)7)25(4)92-37)60(85)90-14-26-10-9-11-35(38(26)28)75(44)87)43(58-69-32(20-98-58)50(80)64-29)73-52(82)34-21-96-56(67-34)40(24(3)88-8)72-53(83)39(23(2)76)71-51(81)33-18-94-54(27)66-33/h9-12,17-21,23,25,29,37,39,43,45-47,68,76,86-87H,1,13-16H2,2-8H3,(H2,62,78)(H,63,79)(H,64,80)(H,71,81)(H,72,83)(H,73,82)/b40-24+,57-42+/t23-,25+,29+,37+,39+,43+,45+,46+,47-,61+/m1/s1
InChI Key BOKBKZJQFGWTGC-KZVHNDNTSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C61H60N14O18S5
Molecular Weight 1437.50 g/mol
Exact Mass 1436.28135699 g/mol
Topological Polar Surface Area (TPSA) 578.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 2.52
H-Bond Acceptor 31
H-Bond Donor 10
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2E)-N-(3-amino-3-oxoprop-1-en-2-yl)-2-[(1S,18S,21E,28S,29S,30S)-30-[(2S,4S,5R,6S)-5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-52-hydroxy-18-[(1R)-1-hydroxyethyl]-21-(1-methoxyethylidene)-9,16,19,26,31,42,46-heptaoxo-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),4,6,10,12(56),14,22(55),24,34(39),35,37,40,47,50-tetradecaen-8-ylidene]-3H-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 - 0.4676 46.76%
Caco-2 - 0.8600 86.00%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Lysosomes 0.4491 44.91%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8107 81.07%
OATP1B3 inhibitior + 0.9323 93.23%
MATE1 inhibitior - 0.8209 82.09%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9610 96.10%
P-glycoprotein inhibitior + 0.7426 74.26%
P-glycoprotein substrate + 0.8674 86.74%
CYP3A4 substrate + 0.7642 76.42%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8506 85.06%
CYP3A4 inhibition + 0.5434 54.34%
CYP2C9 inhibition - 0.6802 68.02%
CYP2C19 inhibition - 0.6191 61.91%
CYP2D6 inhibition - 0.8680 86.80%
CYP1A2 inhibition - 0.7188 71.88%
CYP2C8 inhibition + 0.8568 85.68%
CYP inhibitory promiscuity - 0.6781 67.81%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.5015 50.15%
Eye corrosion - 0.9767 97.67%
Eye irritation - 0.8959 89.59%
Skin irritation - 0.7460 74.60%
Skin corrosion - 0.9089 90.89%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7237 72.37%
Micronuclear + 0.7500 75.00%
Hepatotoxicity + 0.5587 55.87%
skin sensitisation - 0.8176 81.76%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.8703 87.03%
Acute Oral Toxicity (c) III 0.5658 56.58%
Estrogen receptor binding + 0.5596 55.96%
Androgen receptor binding + 0.7830 78.30%
Thyroid receptor binding + 0.7739 77.39%
Glucocorticoid receptor binding + 0.8108 81.08%
Aromatase binding + 0.7888 78.88%
PPAR gamma + 0.8003 80.03%
Honey bee toxicity - 0.5916 59.16%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9890 98.90%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.36% 96.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 98.98% 93.03%
CHEMBL2581 P07339 Cathepsin D 98.23% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 97.91% 99.23%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.66% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.32% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.20% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 95.84% 91.19%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.74% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.87% 89.00%
CHEMBL261 P00915 Carbonic anhydrase I 94.52% 96.76%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 93.91% 80.96%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 92.74% 93.10%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.07% 95.56%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 89.82% 95.71%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.78% 93.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 89.15% 91.24%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.73% 82.69%
CHEMBL4506 Q96EB6 NAD-dependent deacetylase sirtuin 1 87.31% 88.33%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.37% 96.21%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.35% 96.77%
CHEMBL1255126 O15151 Protein Mdm4 86.09% 90.20%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.01% 92.88%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 85.96% 96.67%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.88% 94.00%
CHEMBL2535 P11166 Glucose transporter 85.44% 98.75%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.77% 96.47%
CHEMBL4302 P08183 P-glycoprotein 1 84.68% 92.98%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.55% 100.00%
CHEMBL3384 Q16512 Protein kinase N1 83.78% 80.71%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.61% 97.25%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.29% 92.62%
CHEMBL5028 O14672 ADAM10 82.19% 97.50%
CHEMBL4578 Q14680 Maternal embryonic leucine zipper kinase 81.63% 81.58%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.43% 88.56%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.11% 100.00%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 80.85% 82.86%
CHEMBL3401 O75469 Pregnane X receptor 80.74% 94.73%

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 54719545
LOTUS LTS0117855
wikiData Q104939281