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N-(3-amino-3-oxoprop-1-en-2-yl)-2-[(1S,18S,21E,28S,29R,30S)-9,30,52-trihydroxy-18-[(1R)-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 9e06ce2d-eb8b-4299-b0d3-e7dca9815b06
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Indolecarboxylic acids and derivatives
IUPAC Name N-(3-amino-3-oxoprop-1-en-2-yl)-2-[(1S,18S,21E,28S,29R,30S)-9,30,52-trihydroxy-18-[(1R)-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) CC(C1C(=O)NC(=C(C)OC)C2=NC(=CS2)C(=O)NC3C4C(C(=O)OCC5=C6C(=C(C(=O)OCC(C7=NC(=CS7)C8=NC(=C(C=C8C9=NC(=CS9)C(=O)N1)O)C1=NC(=CS1)C(=O)NC(=C)C(=O)N)NC(=O)C1=CSC3=N1)N(C6=CC=C5)O)CO4)O)O
SMILES (Isomeric) C[C@H]([C@H]1C(=O)N/C(=C(\C)/OC)/C2=NC(=CS2)C(=O)N[C@H]3[C@@H]4[C@@H](C(=O)OCC5=C6C(=C(C(=O)OC[C@@H](C7=NC(=CS7)C8=NC(=C(C=C8C9=NC(=CS9)C(=O)N1)O)C1=NC(=CS1)C(=O)NC(=C)C(=O)N)NC(=O)C1=CSC3=N1)N(C6=CC=C5)O)CO4)O)O
InChI InChI=1S/C52H43N13O16S5/c1-17(40(53)69)54-41(70)25-14-85-49(59-25)35-30(67)8-21-34(61-35)24-12-83-47(56-24)23-11-81-51(75)37-22-10-79-39(38(68)52(76)80-9-20-6-5-7-29(31(20)22)65(37)77)36(50-60-26(15-86-50)42(71)55-23)64-44(73)28-16-84-48(58-28)33(19(3)78-4)63-45(74)32(18(2)66)62-43(72)27-13-82-46(21)57-27/h5-8,12-16,18,23,32,36,38-39,66-68,77H,1,9-11H2,2-4H3,(H2,53,69)(H,54,70)(H,55,71)(H,62,72)(H,63,74)(H,64,73)/b33-19+/t18-,23+,32+,36+,38+,39-/m1/s1
InChI Key XYPCGIXYXJYRSJ-ITTLBWGUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C52H43N13O16S5
Molecular Weight 1266.30 g/mol
Exact Mass 1265.15542820 g/mol
Topological Polar Surface Area (TPSA) 564.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 3.05
H-Bond Acceptor 28
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-[(1S,18S,21E,28S,29R,30S)-9,30,52-trihydroxy-18-[(1R)-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 + 0.6244 62.44%
Caco-2 - 0.8587 85.87%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.4358 43.58%
OATP2B1 inhibitior - 0.8577 85.77%
OATP1B1 inhibitior + 0.8208 82.08%
OATP1B3 inhibitior + 0.9321 93.21%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9416 94.16%
P-glycoprotein inhibitior + 0.7443 74.43%
P-glycoprotein substrate + 0.8543 85.43%
CYP3A4 substrate + 0.7552 75.52%
CYP2C9 substrate - 0.6041 60.41%
CYP2D6 substrate - 0.8734 87.34%
CYP3A4 inhibition + 0.6180 61.80%
CYP2C9 inhibition - 0.6656 66.56%
CYP2C19 inhibition - 0.5992 59.92%
CYP2D6 inhibition - 0.8603 86.03%
CYP1A2 inhibition - 0.6832 68.32%
CYP2C8 inhibition + 0.8426 84.26%
CYP inhibitory promiscuity + 0.5154 51.54%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.5212 52.12%
Eye corrosion - 0.9796 97.96%
Eye irritation - 0.8973 89.73%
Skin irritation - 0.7574 75.74%
Skin corrosion - 0.9159 91.59%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7088 70.88%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.5503 55.03%
skin sensitisation - 0.8304 83.04%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.5529 55.29%
Acute Oral Toxicity (c) III 0.5740 57.40%
Estrogen receptor binding + 0.6598 65.98%
Androgen receptor binding + 0.7780 77.80%
Thyroid receptor binding + 0.7164 71.64%
Glucocorticoid receptor binding + 0.7318 73.18%
Aromatase binding + 0.7113 71.13%
PPAR gamma + 0.7702 77.02%
Honey bee toxicity - 0.6133 61.33%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9710 97.10%

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 99.44% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.09% 91.11%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 99.04% 93.03%
CHEMBL2581 P07339 Cathepsin D 98.94% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.33% 94.45%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 97.76% 83.10%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 97.38% 99.23%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 96.98% 80.96%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.94% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.33% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.97% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.19% 94.00%
CHEMBL213 P08588 Beta-1 adrenergic receptor 93.63% 95.56%
CHEMBL3038469 P24941 CDK2/Cyclin A 93.14% 91.38%
CHEMBL3384 Q16512 Protein kinase N1 92.28% 80.71%
CHEMBL2243 O00519 Anandamide amidohydrolase 92.11% 97.53%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 91.94% 91.24%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.67% 99.15%
CHEMBL340 P08684 Cytochrome P450 3A4 90.51% 91.19%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.07% 96.21%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.47% 90.71%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 88.86% 93.10%
CHEMBL3401 O75469 Pregnane X receptor 88.16% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.57% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.53% 96.77%
CHEMBL4040 P28482 MAP kinase ERK2 87.49% 83.82%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.24% 92.62%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 86.12% 85.11%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.90% 92.88%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.36% 97.09%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.27% 97.21%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 84.94% 95.64%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.09% 100.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 82.47% 95.17%
CHEMBL5028 O14672 ADAM10 82.01% 97.50%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.98% 96.67%
CHEMBL4208 P20618 Proteasome component C5 81.54% 90.00%
CHEMBL4630 O14757 Serine/threonine-protein kinase Chk1 81.49% 97.03%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 81.46% 82.86%
CHEMBL3474 P14555 Phospholipase A2 group IIA 80.95% 94.05%
CHEMBL4302 P08183 P-glycoprotein 1 80.81% 92.98%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.75% 100.00%

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 162937113
LOTUS LTS0125408
wikiData Q105344597