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Thiazinotrienomycin 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 827dcb97-99ba-4bf3-b99a-59a064ff6dc2
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name [(8E,10E,16Z)-15,28-dihydroxy-5-methoxy-14,16-dimethyl-3,24-dioxo-22-thia-2,25-diazatricyclo[18.7.1.021,26]octacosa-1(27),6,8,10,16,20(28),21(26)-heptaen-13-yl] 2-(3-methylbutanoylamino)propanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H49N3O8S/c1-21(2)17-30(40)37-24(5)36(45)47-29-16-11-9-7-8-10-14-25(46-6)18-31(41)38-27-19-28-35(48-20-32(42)39-28)26(34(27)44)15-12-13-22(3)33(43)23(29)4/h7-11,13-14,19,21,23-25,29,33,43-44H,12,15-18,20H2,1-6H3,(H,37,40)(H,38,41)(H,39,42)/b8-7+,11-9+,14-10?,22-13-
InChI Key SLGSWDUTFSZPCE-UQELUKEHSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C36H49N3O8S
Molecular Weight 683.90 g/mol
Exact Mass 683.32403670 g/mol
Topological Polar Surface Area (TPSA) 189.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 5.19
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Thiazinotrienomycin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8386 83.86%
Caco-2 - 0.8410 84.10%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7207 72.07%
OATP2B1 inhibitior + 0.8602 86.02%
OATP1B1 inhibitior + 0.8192 81.92%
OATP1B3 inhibitior + 0.9166 91.66%
MATE1 inhibitior - 0.8646 86.46%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9779 97.79%
P-glycoprotein inhibitior + 0.7789 77.89%
P-glycoprotein substrate + 0.7788 77.88%
CYP3A4 substrate + 0.7318 73.18%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8364 83.64%
CYP3A4 inhibition - 0.7189 71.89%
CYP2C9 inhibition - 0.6817 68.17%
CYP2C19 inhibition - 0.6284 62.84%
CYP2D6 inhibition - 0.9074 90.74%
CYP1A2 inhibition - 0.7015 70.15%
CYP2C8 inhibition + 0.7035 70.35%
CYP inhibitory promiscuity - 0.7945 79.45%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6115 61.15%
Eye corrosion - 0.9850 98.50%
Eye irritation - 0.9342 93.42%
Skin irritation - 0.7706 77.06%
Skin corrosion - 0.9261 92.61%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3876 38.76%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.6549 65.49%
skin sensitisation - 0.8495 84.95%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.8056 80.56%
Acute Oral Toxicity (c) III 0.6189 61.89%
Estrogen receptor binding + 0.8232 82.32%
Androgen receptor binding + 0.7897 78.97%
Thyroid receptor binding + 0.5641 56.41%
Glucocorticoid receptor binding + 0.7896 78.96%
Aromatase binding + 0.6291 62.91%
PPAR gamma + 0.7618 76.18%
Honey bee toxicity - 0.6875 68.75%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9759 97.59%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.49% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.15% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.28% 94.45%
CHEMBL230 P35354 Cyclooxygenase-2 97.91% 89.63%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.06% 96.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.30% 90.71%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.07% 97.25%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.67% 99.15%
CHEMBL1937 Q92769 Histone deacetylase 2 91.48% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.03% 95.56%
CHEMBL2535 P11166 Glucose transporter 89.45% 98.75%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.09% 96.47%
CHEMBL1255126 O15151 Protein Mdm4 88.95% 90.20%
CHEMBL340 P08684 Cytochrome P450 3A4 88.00% 91.19%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 87.74% 97.21%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.63% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.92% 90.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.74% 97.09%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.39% 96.90%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.63% 93.03%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.12% 91.07%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.89% 89.50%
CHEMBL3437 Q16853 Amine oxidase, copper containing 83.24% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.85% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.49% 99.17%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.01% 95.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.43% 95.89%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.44% 85.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.37% 93.56%

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 139584545
LOTUS LTS0039228
wikiData Q77371168