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Thuggacin C

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 dc15ba4c-e3c9-4589-82c3-a0f131d1877b
Taxonomy Organoheterocyclic compounds > Azoles > Thiazoles
IUPAC Name (2E,6S,7S,8R,10Z,12E,14R,16R,17S)-3-hexyl-7,8,14,16-tetrahydroxy-6-[(4E,6E)-3-hydroxy-4,6-dimethylocta-4,6-dien-2-yl]-17-methyl-5-oxa-19-thia-21-azabicyclo[16.2.1]henicosa-1(20),2,10,12,18(21)-pentaen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H53NO7S/c1-7-9-10-12-15-26-19-27-21-44-34(36-27)24(5)30(39)20-28(37)16-13-11-14-17-29(38)32(41)33(43-35(26)42)25(6)31(40)23(4)18-22(3)8-2/h8,11,13-14,16,18-19,21,24-25,28-33,37-41H,7,9-10,12,15,17,20H2,1-6H3/b14-11-,16-13+,22-8+,23-18+,26-19+/t24-,25?,28-,29+,30+,31?,32-,33-/m0/s1
InChI Key BTHUNAVXBRIYEG-IZQHEKLCSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C35H53NO7S
Molecular Weight 631.90 g/mol
Exact Mass 631.35427420 g/mol
Topological Polar Surface Area (TPSA) 169.00 Ų
XlogP 7.20
Atomic LogP (AlogP) 5.77
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Thuggacin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9117 91.17%
Caco-2 - 0.8172 81.72%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Nucleus 0.5094 50.94%
OATP2B1 inhibitior - 0.8573 85.73%
OATP1B1 inhibitior + 0.8141 81.41%
OATP1B3 inhibitior + 0.9296 92.96%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9730 97.30%
P-glycoprotein inhibitior + 0.7669 76.69%
P-glycoprotein substrate + 0.7157 71.57%
CYP3A4 substrate + 0.7076 70.76%
CYP2C9 substrate - 0.8032 80.32%
CYP2D6 substrate - 0.8693 86.93%
CYP3A4 inhibition - 0.8797 87.97%
CYP2C9 inhibition - 0.7216 72.16%
CYP2C19 inhibition - 0.5130 51.30%
CYP2D6 inhibition - 0.8826 88.26%
CYP1A2 inhibition - 0.5170 51.70%
CYP2C8 inhibition + 0.6879 68.79%
CYP inhibitory promiscuity - 0.8422 84.22%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5285 52.85%
Eye corrosion - 0.9849 98.49%
Eye irritation - 0.9314 93.14%
Skin irritation - 0.7155 71.55%
Skin corrosion - 0.9251 92.51%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7838 78.38%
Micronuclear - 0.5500 55.00%
Hepatotoxicity - 0.5636 56.36%
skin sensitisation - 0.8074 80.74%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.6879 68.79%
Acute Oral Toxicity (c) III 0.5412 54.12%
Estrogen receptor binding + 0.7612 76.12%
Androgen receptor binding + 0.6879 68.79%
Thyroid receptor binding - 0.5130 51.30%
Glucocorticoid receptor binding + 0.7430 74.30%
Aromatase binding - 0.5206 52.06%
PPAR gamma + 0.5852 58.52%
Honey bee toxicity - 0.7683 76.83%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity + 0.9681 96.81%

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 99.02% 98.95%
CHEMBL230 P35354 Cyclooxygenase-2 98.91% 89.63%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.79% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.71% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.46% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.41% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.61% 99.23%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 93.82% 85.94%
CHEMBL3401 O75469 Pregnane X receptor 93.41% 94.73%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 93.04% 89.34%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 91.11% 97.21%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.14% 90.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.32% 93.56%
CHEMBL226 P30542 Adenosine A1 receptor 88.98% 95.93%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.81% 99.17%
CHEMBL2996 Q05655 Protein kinase C delta 88.29% 97.79%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.21% 90.08%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.21% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.52% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.34% 95.56%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 86.32% 95.00%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 85.78% 98.46%
CHEMBL3891 P07384 Calpain 1 85.30% 93.04%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 85.09% 97.29%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.94% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.33% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.23% 92.62%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 82.95% 85.30%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 82.78% 80.96%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 82.32% 92.68%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.31% 95.50%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 81.29% 95.71%
CHEMBL325 Q13547 Histone deacetylase 1 80.56% 95.92%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.48% 93.03%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.39% 96.95%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.04% 100.00%

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 102381903
LOTUS LTS0192463
wikiData Q104945635