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Actagardine, oxidised form

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 a4fd5c45-cbf6-481f-9984-8388bb6b1d41
Taxonomy Organic Polymers > Polypeptides
IUPAC Name 11-[[18-amino-15-(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-6-propan-2-yl-1-thia-4,7,10,13,16-pentazacyclononadecane-3-carbonyl]amino]-33,44-di(butan-2-yl)-41-(2-carboxyethyl)-4,12,22,28-tetramethyl-8-(2-methylpropyl)-7,10,16,19,23,27,30,32,35,38,40,43,46-tridecaoxo-36-propan-2-yl-3,13,23lambda4-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecazatricyclo[19.9.8.85,15]hexatetracontane-25-carboxylic acid
SMILES (Canonical) CCC(C)C1C(=O)NC(C(=O)NC2CSC(C(C(=O)NC(C(=O)NC(C(SCC3C(=O)NC(C(=O)NC(CS(=O)C(C(C(=O)NC(C(=O)NC(C(=O)N3)C(C)CC)C(C)C)NC(=O)CNC2=O)C)C(=O)O)C)C)C(=O)N1)CC(C)C)NC(=O)C4CSCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N4)C(C)C)CC5=CNC6=CC=CC=C65)CO)N)C)CCC(=O)O
SMILES (Isomeric) CCC(C)C1C(=O)NC(C(=O)NC2CSC(C(C(=O)NC(C(=O)NC(C(SCC3C(=O)NC(C(=O)NC(CS(=O)C(C(C(=O)NC(C(=O)NC(C(=O)N3)C(C)CC)C(C)C)NC(=O)CNC2=O)C)C(=O)O)C)C)C(=O)N1)CC(C)C)NC(=O)C4CSCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N4)C(C)C)CC5=CNC6=CC=CC=C65)CO)N)C)CCC(=O)O
InChI InChI=1S/C81H124N20O24S4/c1-15-37(9)60-76(118)88-47(21-22-57(105)106)69(111)91-52-31-127-40(12)62(101-73(115)51-30-126-29-45(82)66(108)90-50(28-102)67(109)84-26-55(103)87-49(71(113)96-58(35(5)6)74(116)92-51)24-43-25-83-46-20-18-17-19-44(43)46)78(120)89-48(23-34(3)4)70(112)100-63(79(121)99-60)41(13)128-32-53-72(114)86-39(11)65(107)94-54(81(123)124)33-129(125)42(14)64(95-56(104)27-85-68(52)110)80(122)97-59(36(7)8)75(117)98-61(38(10)16-2)77(119)93-53/h17-20,25,34-42,45,47-54,58-64,83,102H,15-16,21-24,26-33,82H2,1-14H3,(H,84,109)(H,85,110)(H,86,114)(H,87,103)(H,88,118)(H,89,120)(H,90,108)(H,91,111)(H,92,116)(H,93,119)(H,94,107)(H,95,104)(H,96,113)(H,97,122)(H,98,117)(H,99,121)(H,100,112)(H,101,115)(H,105,106)(H,123,124)
InChI Key LOHAAMWDKJNSML-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C81H124N20O24S4
Molecular Weight 1890.20 g/mol
Exact Mass 1888.7980196 g/mol
Topological Polar Surface Area (TPSA) 773.00 Ų
XlogP -3.40
Atomic LogP (AlogP) -6.39
H-Bond Acceptor 26
H-Bond Donor 23
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Actagardine, oxidised form

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8842 88.42%
Caco-2 - 0.8616 86.16%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Lysosomes 0.5233 52.33%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8141 81.41%
OATP1B3 inhibitior + 0.9333 93.33%
MATE1 inhibitior - 0.8228 82.28%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9546 95.46%
P-glycoprotein inhibitior + 0.7418 74.18%
P-glycoprotein substrate + 0.8760 87.60%
CYP3A4 substrate + 0.7492 74.92%
CYP2C9 substrate - 0.6152 61.52%
CYP2D6 substrate - 0.8300 83.00%
CYP3A4 inhibition - 0.8934 89.34%
CYP2C9 inhibition - 0.7721 77.21%
CYP2C19 inhibition - 0.7855 78.55%
CYP2D6 inhibition - 0.8963 89.63%
CYP1A2 inhibition - 0.7954 79.54%
CYP2C8 inhibition + 0.8313 83.13%
CYP inhibitory promiscuity - 0.9594 95.94%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.6100 61.00%
Carcinogenicity (trinary) Non-required 0.6224 62.24%
Eye corrosion - 0.9813 98.13%
Eye irritation - 0.8953 89.53%
Skin irritation - 0.7590 75.90%
Skin corrosion - 0.9160 91.60%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7135 71.35%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.5211 52.11%
skin sensitisation - 0.8367 83.67%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.7800 78.00%
Acute Oral Toxicity (c) III 0.5608 56.08%
Estrogen receptor binding - 0.5186 51.86%
Androgen receptor binding + 0.7477 74.77%
Thyroid receptor binding + 0.7982 79.82%
Glucocorticoid receptor binding + 0.8216 82.16%
Aromatase binding + 0.8053 80.53%
PPAR gamma + 0.7547 75.47%
Honey bee toxicity - 0.6297 62.97%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9021 90.21%

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
CHEMBL220 P22303 Acetylcholinesterase 99.62% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.59% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 99.48% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.37% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.95% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 97.91% 90.17%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 97.48% 97.64%
CHEMBL4071 P08311 Cathepsin G 96.89% 94.64%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 96.44% 93.10%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.61% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.89% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.66% 97.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 92.59% 96.47%
CHEMBL1937 Q92769 Histone deacetylase 2 92.10% 94.75%
CHEMBL4208 P20618 Proteasome component C5 92.03% 90.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.01% 97.25%
CHEMBL3310 Q96DB2 Histone deacetylase 11 91.66% 88.56%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 91.52% 96.90%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 91.34% 94.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.38% 97.14%
CHEMBL3492 P49721 Proteasome Macropain subunit 88.59% 90.24%
CHEMBL226 P30542 Adenosine A1 receptor 88.05% 95.93%
CHEMBL255 P29275 Adenosine A2b receptor 87.32% 98.59%
CHEMBL2093869 P05106 Integrin alpha-IIb/beta-3 86.88% 95.42%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.87% 96.61%
CHEMBL1255126 O15151 Protein Mdm4 86.19% 90.20%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.90% 90.08%
CHEMBL333 P08253 Matrix metalloproteinase-2 85.88% 96.31%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 85.71% 91.71%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 85.61% 94.23%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.47% 100.00%
CHEMBL1949 P62937 Cyclophilin A 84.98% 98.57%
CHEMBL2535 P11166 Glucose transporter 84.44% 98.75%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 84.38% 90.71%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 83.75% 83.10%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.75% 89.00%
CHEMBL2443 P49862 Kallikrein 7 82.54% 94.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.46% 93.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.07% 95.50%
CHEMBL299 P17252 Protein kinase C alpha 80.59% 98.03%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 80.55% 85.83%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.48% 89.62%
CHEMBL213 P08588 Beta-1 adrenergic receptor 80.37% 95.56%

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 139583620
LOTUS LTS0008572
wikiData Q75064636