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Thioactin

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 a3b98631-2c17-4929-a7ff-db3f688402c1
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name N-(3-amino-3-oxoprop-1-en-2-yl)-14-(1-hydroxyethyl)-31-methyl-38,41-dimethylidene-17-(methylsulfanylmethyl)-12,15,22,29,36,39-hexaoxo-19,43-dioxa-9,26,33-trithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecazaheptacyclo[40.2.1.18,11.118,21.125,28.132,35.02,7]nonatetraconta-1(44),2(7),3,5,8(49),10,18(48),20,25(47),27,32(46),34,42(45)-tridecaene-4-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H40N14O11S4/c1-16(32(44)59)46-35(62)22-8-7-21-31(51-22)23-10-67-40(53-23)18(3)48-33(60)17(2)47-37(64)26-14-71-42(55-26)19(4)49-36(63)25-13-70-29(50-25)9-45-34(61)24-11-68-41(54-24)28(12-69-6)52-39(66)30(20(5)58)57-38(65)27-15-72-43(21)56-27/h7-8,10-11,13-15,19-20,28,30,58H,1-3,9,12H2,4-6H3,(H2,44,59)(H,45,61)(H,46,62)(H,47,64)(H,48,60)(H,49,63)(H,52,66)(H,57,65)
InChI Key OIADYYNTHJZNLB-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C43H40N14O11S4
Molecular Weight 1057.10 g/mol
Exact Mass 1056.18838284 g/mol
Topological Polar Surface Area (TPSA) 481.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 1.95
H-Bond Acceptor 21
H-Bond Donor 9
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Thioactin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7653 76.53%
Caco-2 - 0.8582 85.82%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.3601 36.01%
OATP2B1 inhibitior - 0.7131 71.31%
OATP1B1 inhibitior + 0.8341 83.41%
OATP1B3 inhibitior + 0.9338 93.38%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9470 94.70%
P-glycoprotein inhibitior + 0.7456 74.56%
P-glycoprotein substrate + 0.8458 84.58%
CYP3A4 substrate + 0.7326 73.26%
CYP2C9 substrate - 0.6060 60.60%
CYP2D6 substrate - 0.8623 86.23%
CYP3A4 inhibition - 0.9534 95.34%
CYP2C9 inhibition - 0.7849 78.49%
CYP2C19 inhibition - 0.7481 74.81%
CYP2D6 inhibition - 0.9150 91.50%
CYP1A2 inhibition - 0.7389 73.89%
CYP2C8 inhibition + 0.8015 80.15%
CYP inhibitory promiscuity - 0.9539 95.39%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5854 58.54%
Eye corrosion - 0.9829 98.29%
Eye irritation - 0.8987 89.87%
Skin irritation - 0.7618 76.18%
Skin corrosion - 0.9204 92.04%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3764 37.64%
Micronuclear + 0.7600 76.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.8316 83.16%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity + 0.6104 61.04%
Acute Oral Toxicity (c) III 0.5922 59.22%
Estrogen receptor binding + 0.7092 70.92%
Androgen receptor binding + 0.7497 74.97%
Thyroid receptor binding + 0.6933 69.33%
Glucocorticoid receptor binding + 0.6753 67.53%
Aromatase binding + 0.7004 70.04%
PPAR gamma + 0.7474 74.74%
Honey bee toxicity - 0.6439 64.39%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity - 0.4720 47.20%

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 98.60% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.74% 91.11%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 97.16% 93.03%
CHEMBL2581 P07339 Cathepsin D 96.08% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 95.82% 95.93%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 95.13% 90.71%
CHEMBL3384 Q16512 Protein kinase N1 93.35% 80.71%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 92.86% 95.71%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 92.53% 89.34%
CHEMBL3038469 P24941 CDK2/Cyclin A 92.04% 91.38%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 91.67% 91.24%
CHEMBL213 P08588 Beta-1 adrenergic receptor 91.38% 95.56%
CHEMBL255 P29275 Adenosine A2b receptor 89.08% 98.59%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.99% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.51% 94.00%
CHEMBL2916 O14746 Telomerase reverse transcriptase 87.90% 90.00%
CHEMBL299 P17252 Protein kinase C alpha 86.48% 98.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.29% 97.09%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 85.09% 88.42%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.02% 95.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.90% 96.90%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.74% 99.23%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 84.63% 96.67%
CHEMBL261 P00915 Carbonic anhydrase I 84.38% 96.76%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.29% 85.14%
CHEMBL3310 Q96DB2 Histone deacetylase 11 84.28% 88.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.39% 97.25%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 82.36% 83.10%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.79% 86.33%
CHEMBL2243 O00519 Anandamide amidohydrolase 81.66% 97.53%
CHEMBL5285 Q99683 Mitogen-activated protein kinase kinase kinase 5 81.29% 92.26%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.23% 85.11%
CHEMBL2431 P31751 Serine/threonine-protein kinase AKT2 81.18% 98.33%
CHEMBL4208 P20618 Proteasome component C5 81.01% 90.00%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 80.47% 82.86%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.39% 92.88%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 16142144
LOTUS LTS0174510
wikiData Q75056216