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13-methyl-thuggacin A

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 44ce733f-6f9e-4dae-b97b-82056cf79ab5
Taxonomy Organoheterocyclic compounds > Azoles > Thiazoles
IUPAC Name (2E,8Z,10E)-3-hexyl-12,14-dihydroxy-9,15-dimethyl-6-[(5E,7E)-1,2,4-trihydroxy-3,5,7-trimethylnona-5,7-dienyl]-5-oxa-17-thia-19-azabicyclo[14.2.1]nonadeca-1(18),2,8,10,16(19)-pentaen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H55NO7S/c1-8-10-11-12-13-27-19-28-21-45-35(37-28)25(6)30(39)20-29(38)16-14-23(4)15-17-31(44-36(27)43)34(42)33(41)26(7)32(40)24(5)18-22(3)9-2/h9,14-16,18-19,21,25-26,29-34,38-42H,8,10-13,17,20H2,1-7H3/b16-14+,22-9+,23-15-,24-18+,27-19+
InChI Key DCJUWXLPEQBGGN-BTLPENNESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H55NO7S
Molecular Weight 645.90 g/mol
Exact Mass 645.36992427 g/mol
Topological Polar Surface Area (TPSA) 169.00 Ų
XlogP 7.20
Atomic LogP (AlogP) 6.16
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 11

Synonyms

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(2E,8Z,10E)-3-hexyl-12,14-dihydroxy-9,15-dimethyl-6-[(5E,7E)-1,2,4-trihydroxy-3,5,7-trimethylnona-5,7-dienyl]-5-oxa-17-thia-19-azabicyclo[14.2.1]nonadeca-1(18),2,8,10,16(19)-pentaen-4-one
(2E,8Z,10E)-3-hexyl-12,14-dihydroxy-9,15-dimethyl-6-((5E,7E)-1,2,4-trihydroxy-3,5,7-trimethylnona-5,7-dienyl)-5-oxa-17-thia-19-azabicyclo(14.2.1)nonadeca-1(18),2,8,10,16(19)-pentaen-4-one
RefChem:78478
SCHEMBL10000001
CHEBI:202280

2D Structure

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2D Structure of 13-methyl-thuggacin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8629 86.29%
Caco-2 - 0.8345 83.45%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Nucleus 0.5261 52.61%
OATP2B1 inhibitior - 0.7170 71.70%
OATP1B1 inhibitior + 0.8162 81.62%
OATP1B3 inhibitior + 0.9290 92.90%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9630 96.30%
P-glycoprotein inhibitior + 0.7761 77.61%
P-glycoprotein substrate + 0.7546 75.46%
CYP3A4 substrate + 0.7256 72.56%
CYP2C9 substrate - 0.8032 80.32%
CYP2D6 substrate - 0.8693 86.93%
CYP3A4 inhibition - 0.8652 86.52%
CYP2C9 inhibition - 0.7147 71.47%
CYP2C19 inhibition + 0.5117 51.17%
CYP2D6 inhibition - 0.8834 88.34%
CYP1A2 inhibition - 0.5000 50.00%
CYP2C8 inhibition + 0.6641 66.41%
CYP inhibitory promiscuity - 0.7944 79.44%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5216 52.16%
Eye corrosion - 0.9855 98.55%
Eye irritation - 0.9319 93.19%
Skin irritation - 0.7112 71.12%
Skin corrosion - 0.9236 92.36%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7417 74.17%
Micronuclear - 0.5300 53.00%
Hepatotoxicity + 0.5582 55.82%
skin sensitisation - 0.8160 81.60%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.5515 55.15%
Acute Oral Toxicity (c) III 0.5191 51.91%
Estrogen receptor binding + 0.7891 78.91%
Androgen receptor binding + 0.6834 68.34%
Thyroid receptor binding - 0.5283 52.83%
Glucocorticoid receptor binding + 0.7354 73.54%
Aromatase binding + 0.5207 52.07%
PPAR gamma + 0.5941 59.41%
Honey bee toxicity - 0.7806 78.06%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5724 57.24%
Fish aquatic toxicity + 0.9724 97.24%

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
CHEMBL2581 P07339 Cathepsin D 98.64% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.45% 97.25%
CHEMBL230 P35354 Cyclooxygenase-2 97.27% 89.63%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.45% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 96.43% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 95.95% 94.73%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 95.64% 97.21%
CHEMBL2996 Q05655 Protein kinase C delta 95.36% 97.79%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.77% 96.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.18% 90.71%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 93.24% 85.94%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 92.73% 89.34%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 92.68% 92.68%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.49% 91.11%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.37% 93.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.62% 96.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.42% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.23% 90.08%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.07% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.24% 94.45%
CHEMBL299 P17252 Protein kinase C alpha 87.21% 98.03%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.00% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.34% 86.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.21% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.04% 93.03%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 83.93% 97.29%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.46% 89.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 82.74% 92.86%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 82.47% 95.00%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 81.65% 96.37%
CHEMBL1929 P47989 Xanthine dehydrogenase 80.88% 96.12%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 80.51% 92.08%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.50% 96.90%

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 59317602
LOTUS LTS0153736
wikiData Q77370370