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Thiazinotrienomycin 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 19600e12-61ba-46f1-ad11-02fc41b99faf
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
IUPAC Name [(4Z,10E,12E)-6,28-dihydroxy-16-methoxy-5,7-dimethyl-18,24-dioxo-22-thia-19,25-diazatricyclo[18.7.1.021,26]octacosa-1(27),4,10,12,14,20(28),21(26)-heptaen-8-yl] 2-(cyclohexene-1-carbonylamino)propanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H49N3O8S/c1-23-14-13-17-27-20-29-36(50-22-32(43)40-29)33(35(27)45)41-31(42)21-28(48-4)18-11-6-5-7-12-19-30(24(2)34(23)44)49-38(47)25(3)39-37(46)26-15-9-8-10-16-26/h5-7,11-12,14-15,18,20,24-25,28,30,34,44-45H,8-10,13,16-17,19,21-22H2,1-4H3,(H,39,46)(H,40,43)(H,41,42)/b6-5+,12-7+,18-11?,23-14-
InChI Key SLZPTPUBMSQVAK-BKOAXCBTSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C38H49N3O8S
Molecular Weight 707.90 g/mol
Exact Mass 707.32403670 g/mol
Topological Polar Surface Area (TPSA) 189.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 5.65
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Thiazinotrienomycin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7936 79.36%
Caco-2 - 0.8505 85.05%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7300 73.00%
OATP2B1 inhibitior + 0.7153 71.53%
OATP1B1 inhibitior + 0.8227 82.27%
OATP1B3 inhibitior + 0.9223 92.23%
MATE1 inhibitior - 0.8446 84.46%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9367 93.67%
P-glycoprotein inhibitior + 0.7836 78.36%
P-glycoprotein substrate + 0.7777 77.77%
CYP3A4 substrate + 0.7325 73.25%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8610 86.10%
CYP3A4 inhibition - 0.8543 85.43%
CYP2C9 inhibition - 0.7276 72.76%
CYP2C19 inhibition - 0.6688 66.88%
CYP2D6 inhibition - 0.9017 90.17%
CYP1A2 inhibition - 0.6823 68.23%
CYP2C8 inhibition + 0.7178 71.78%
CYP inhibitory promiscuity - 0.8896 88.96%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6087 60.87%
Eye corrosion - 0.9851 98.51%
Eye irritation - 0.9296 92.96%
Skin irritation - 0.7701 77.01%
Skin corrosion - 0.9298 92.98%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6848 68.48%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.6804 68.04%
skin sensitisation - 0.8514 85.14%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.8861 88.61%
Acute Oral Toxicity (c) III 0.5985 59.85%
Estrogen receptor binding + 0.8549 85.49%
Androgen receptor binding + 0.7881 78.81%
Thyroid receptor binding + 0.5552 55.52%
Glucocorticoid receptor binding + 0.7865 78.65%
Aromatase binding + 0.5701 57.01%
PPAR gamma + 0.7350 73.50%
Honey bee toxicity - 0.6406 64.06%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9692 96.92%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.20% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.84% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.19% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.52% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.43% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 93.03% 94.75%
CHEMBL230 P35354 Cyclooxygenase-2 92.73% 89.63%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.70% 90.71%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.55% 97.25%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 92.40% 95.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.83% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 91.57% 93.03%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.45% 96.47%
CHEMBL340 P08684 Cytochrome P450 3A4 90.56% 91.19%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.98% 91.07%
CHEMBL3437 Q16853 Amine oxidase, copper containing 88.39% 94.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 88.38% 97.33%
CHEMBL2535 P11166 Glucose transporter 87.97% 98.75%
CHEMBL217 P14416 Dopamine D2 receptor 87.66% 95.62%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.56% 99.15%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.23% 93.56%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.69% 89.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.62% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.50% 85.14%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.29% 96.90%
CHEMBL4208 P20618 Proteasome component C5 83.40% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.72% 94.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.72% 96.77%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.63% 98.75%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.61% 95.50%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.92% 96.21%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.32% 92.88%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.28% 85.00%

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 139587432
LOTUS LTS0270514
wikiData Q77565844