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TR-2 Mycotoxin

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 ae72fd70-cdf1-413f-b8a6-57437cb01af5
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines
IUPAC Name (1R,2S,12S,15S)-1,2-dihydroxy-12-(2-hydroxy-2-methylpropyl)-7-methoxy-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione
SMILES (Canonical) CC(C)(CC1C2=C(C(C3(N1C(=O)C4CCCN4C3=O)O)O)C5=C(N2)C=C(C=C5)OC)O
SMILES (Isomeric) CC(C)(C[C@H]1C2=C([C@@H]([C@@]3(N1C(=O)[C@@H]4CCCN4C3=O)O)O)C5=C(N2)C=C(C=C5)OC)O
InChI InChI=1S/C22H27N3O6/c1-21(2,29)10-15-17-16(12-7-6-11(31-3)9-13(12)23-17)18(26)22(30)20(28)24-8-4-5-14(24)19(27)25(15)22/h6-7,9,14-15,18,23,26,29-30H,4-5,8,10H2,1-3H3/t14-,15-,18-,22+/m0/s1
InChI Key PIWNJAZCHHBADQ-MECALSEWSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C22H27N3O6
Molecular Weight 429.50 g/mol
Exact Mass 429.18998559 g/mol
Topological Polar Surface Area (TPSA) 126.00 Ų
XlogP -0.30
Atomic LogP (AlogP) 0.95
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 3

Synonyms

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51177-07-2
TR-2 TOXIN
RTC582PPE3
NSC-353637
DTXSID901017899
(1R,2S,12S,15S)-1,2-dihydroxy-12-(2-hydroxy-2-methylpropyl)-7-methoxy-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione
(1R,2S,12S,15S)-1,2-dihydroxy-12-(2-hydroxy-2-methylpropyl)-7-methoxy-10,13,19-triazapentacyclo(11.7.0.03,11.04,9.015,19)icosa-3(11),4(9),5,7-tetraene-14,20-dione
Verruculogen TR 2
RefChem:933996
DTXCID901476081
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of TR-2 Mycotoxin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6276 62.76%
Caco-2 - 0.5278 52.78%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.6377 63.77%
OATP2B1 inhibitior - 0.7081 70.81%
OATP1B1 inhibitior + 0.8542 85.42%
OATP1B3 inhibitior + 0.9263 92.63%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9240 92.40%
P-glycoprotein inhibitior - 0.5629 56.29%
P-glycoprotein substrate + 0.6688 66.88%
CYP3A4 substrate + 0.6906 69.06%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7904 79.04%
CYP3A4 inhibition - 0.9068 90.68%
CYP2C9 inhibition - 0.8686 86.86%
CYP2C19 inhibition - 0.8393 83.93%
CYP2D6 inhibition - 0.8633 86.33%
CYP1A2 inhibition - 0.7890 78.90%
CYP2C8 inhibition + 0.4568 45.68%
CYP inhibitory promiscuity - 0.8228 82.28%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6211 62.11%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9413 94.13%
Skin irritation - 0.7936 79.36%
Skin corrosion - 0.9386 93.86%
Ames mutagenesis - 0.5970 59.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4591 45.91%
Micronuclear + 0.7700 77.00%
Hepatotoxicity - 0.5820 58.20%
skin sensitisation - 0.8962 89.62%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8006 80.06%
Acute Oral Toxicity (c) III 0.6520 65.20%
Estrogen receptor binding + 0.7482 74.82%
Androgen receptor binding + 0.8106 81.06%
Thyroid receptor binding + 0.5218 52.18%
Glucocorticoid receptor binding + 0.6591 65.91%
Aromatase binding + 0.7061 70.61%
PPAR gamma + 0.5230 52.30%
Honey bee toxicity - 0.8344 83.44%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.6455 64.55%

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 99.04% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.30% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.15% 97.25%
CHEMBL1902 P62942 FK506-binding protein 1A 97.11% 97.05%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.44% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.01% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 95.51% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.36% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.08% 97.09%
CHEMBL4208 P20618 Proteasome component C5 92.00% 90.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.14% 92.94%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 90.60% 91.03%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.11% 86.92%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.02% 94.00%
CHEMBL1871 P10275 Androgen Receptor 88.69% 96.43%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 87.94% 90.24%
CHEMBL2535 P11166 Glucose transporter 87.65% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.36% 86.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.87% 92.62%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 84.99% 93.40%
CHEMBL1907 P15144 Aminopeptidase N 84.87% 93.31%
CHEMBL1951 P21397 Monoamine oxidase A 83.06% 91.49%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.11% 93.03%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 82.10% 92.38%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.04% 91.07%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.05% 89.00%

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 100721
LOTUS LTS0093807
wikiData Q105209759