PlantaeDB Logo
Login Sign-up

thiovarsolin 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

Top
Internal ID df7ea371-0336-41b3-a196-a3073cfc9c13
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
IUPAC Name (E)-2-[[1-(2-acetamidopropanoyl)pyrrolidine-2-carbothioyl]amino]-5-(diaminomethylideneamino)pent-3-enoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C16H26N6O4S/c1-9(20-10(2)23)14(24)22-8-4-6-12(22)13(27)21-11(15(25)26)5-3-7-19-16(17)18/h3,5,9,11-12H,4,6-8H2,1-2H3,(H,20,23)(H,21,27)(H,25,26)(H4,17,18,19)/b5-3+
InChI Key BVJUKIFXEXIAJR-HWKANZROSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C16H26N6O4S
Molecular Weight 398.50 g/mol
Exact Mass 398.17362451 g/mol
Topological Polar Surface Area (TPSA) 195.00 Ų
XlogP -1.80
Atomic LogP (AlogP) -1.30
H-Bond Acceptor 5
H-Bond Donor 5
Rotatable Bonds 8

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of thiovarsolin A

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7528 75.28%
Caco-2 - 0.8408 84.08%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.5763 57.63%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8674 86.74%
OATP1B3 inhibitior + 0.9420 94.20%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7794 77.94%
BSEP inhibitior - 0.7150 71.50%
P-glycoprotein inhibitior - 0.7337 73.37%
P-glycoprotein substrate + 0.5473 54.73%
CYP3A4 substrate + 0.5888 58.88%
CYP2C9 substrate - 0.7943 79.43%
CYP2D6 substrate - 0.8542 85.42%
CYP3A4 inhibition - 0.9262 92.62%
CYP2C9 inhibition - 0.7986 79.86%
CYP2C19 inhibition - 0.7694 76.94%
CYP2D6 inhibition - 0.9155 91.55%
CYP1A2 inhibition - 0.7834 78.34%
CYP2C8 inhibition - 0.8764 87.64%
CYP inhibitory promiscuity - 0.9776 97.76%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5664 56.64%
Eye corrosion - 0.9846 98.46%
Eye irritation - 0.9897 98.97%
Skin irritation - 0.7502 75.02%
Skin corrosion - 0.9178 91.78%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5634 56.34%
Micronuclear + 0.7000 70.00%
Hepatotoxicity - 0.5070 50.70%
skin sensitisation - 0.8409 84.09%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.7050 70.50%
Acute Oral Toxicity (c) III 0.6236 62.36%
Estrogen receptor binding - 0.5224 52.24%
Androgen receptor binding - 0.5561 55.61%
Thyroid receptor binding + 0.5229 52.29%
Glucocorticoid receptor binding + 0.5898 58.98%
Aromatase binding - 0.5768 57.68%
PPAR gamma - 0.6272 62.72%
Honey bee toxicity - 0.8711 87.11%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.8666 86.66%

Targets

Top

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
CHEMBL3837 P07711 Cathepsin L 98.50% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.47% 96.09%
CHEMBL230 P35354 Cyclooxygenase-2 98.06% 89.63%
CHEMBL221 P23219 Cyclooxygenase-1 96.74% 90.17%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 96.30% 95.58%
CHEMBL2581 P07339 Cathepsin D 95.02% 98.95%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 92.94% 98.33%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 91.28% 98.24%
CHEMBL2514 O95665 Neurotensin receptor 2 91.10% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.59% 93.56%
CHEMBL261 P00915 Carbonic anhydrase I 90.19% 96.76%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.04% 93.00%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 89.36% 97.47%
CHEMBL340 P08684 Cytochrome P450 3A4 89.35% 91.19%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.23% 96.47%
CHEMBL5203 P33316 dUTP pyrophosphatase 88.61% 99.18%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.38% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.58% 95.89%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 87.44% 96.03%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.38% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.07% 91.11%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 86.62% 100.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.91% 96.21%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.76% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.75% 99.17%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.64% 95.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.49% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.61% 93.03%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.53% 96.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.94% 94.33%
CHEMBL3105 P09874 Poly [ADP-ribose] polymerase-1 81.28% 93.90%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.58% 98.75%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 80.31% 92.32%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 80.28% 93.10%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 80.27% 92.38%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.07% 95.89%

Plants that contains it

Top
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

Top
PubChem 163285729
LOTUS LTS0200364
wikiData Q104246770