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N-Methyltrenudone

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 6b06b968-8ef3-430a-9fad-d548d6acde77
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (12Z,14Z)-20-chloro-10,25-dihydroxy-11,16,19-trimethoxy-2,5,15,25,27,28-hexamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,24,26,29,32-pentone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H48ClN3O13/c1-18-11-10-12-26(50-8)37(48)16-24(52-34(46)39-37)19(2)31-36(5,54-31)27-15-28(43)41(22-13-21(30(18)51-9)14-23(49-7)29(22)38)17-25(42)35(4,47)33(45)40(6)20(3)32(44)53-27/h10-14,19-20,24,26-27,30-31,47-48H,15-17H2,1-9H3,(H,39,46)/b12-10-,18-11-
InChI Key AAJDLBBDZUKPEN-QGZZTLNLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H48ClN3O13
Molecular Weight 778.20 g/mol
Exact Mass 777.2875663 g/mol
Topological Polar Surface Area (TPSA) 203.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 2.36
H-Bond Acceptor 13
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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82400-19-9
NSC354643
Treflorine, 3'-methyl-6'-oxo
DTXSID70420458
Treflorine, 3'-methyl-6'-oxo-
NSC-354643
B820915K182
TRENUDONE, N-METHYL (B820915K182)
3,30-Trioxa-9,22,27-triazapentacyclo(20.8.2.1(6,10).1(17,21).0(2,4))tetratriacontane, treflorine deriv.

2D Structure

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2D Structure of N-Methyltrenudone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9415 94.15%
Caco-2 - 0.8329 83.29%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Lysosomes 0.4292 42.92%
OATP2B1 inhibitior - 0.5755 57.55%
OATP1B1 inhibitior + 0.8468 84.68%
OATP1B3 inhibitior + 0.9337 93.37%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9932 99.32%
P-glycoprotein inhibitior + 0.8015 80.15%
P-glycoprotein substrate + 0.8255 82.55%
CYP3A4 substrate + 0.7428 74.28%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8528 85.28%
CYP3A4 inhibition - 0.8686 86.86%
CYP2C9 inhibition - 0.8056 80.56%
CYP2C19 inhibition - 0.7880 78.80%
CYP2D6 inhibition - 0.8863 88.63%
CYP1A2 inhibition - 0.8143 81.43%
CYP2C8 inhibition + 0.7357 73.57%
CYP inhibitory promiscuity - 0.8380 83.80%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.4347 43.47%
Eye corrosion - 0.9819 98.19%
Eye irritation - 0.9181 91.81%
Skin irritation - 0.7627 76.27%
Skin corrosion - 0.9217 92.17%
Ames mutagenesis - 0.5737 57.37%
Human Ether-a-go-go-Related Gene inhibition - 0.3960 39.60%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8418 84.18%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.7314 73.14%
Acute Oral Toxicity (c) III 0.5744 57.44%
Estrogen receptor binding + 0.8431 84.31%
Androgen receptor binding + 0.7773 77.73%
Thyroid receptor binding + 0.6664 66.64%
Glucocorticoid receptor binding + 0.8230 82.30%
Aromatase binding + 0.6599 65.99%
PPAR gamma + 0.8177 81.77%
Honey bee toxicity - 0.6655 66.55%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9845 98.45%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.08% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.96% 96.09%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 97.50% 97.31%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.38% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.86% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.72% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.72% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.12% 91.11%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 92.27% 93.40%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 91.24% 100.00%
CHEMBL1914 P06276 Butyrylcholinesterase 91.06% 95.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.64% 95.89%
CHEMBL4208 P20618 Proteasome component C5 88.44% 90.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.46% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 86.81% 94.73%
CHEMBL4302 P08183 P-glycoprotein 1 84.79% 92.98%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.60% 91.03%
CHEMBL220 P22303 Acetylcholinesterase 83.04% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.79% 90.71%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 82.69% 98.00%
CHEMBL3820 P35557 Hexokinase type IV 82.37% 91.96%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.67% 97.14%
CHEMBL5314 Q06418 Tyrosine-protein kinase receptor TYRO3 81.63% 96.00%
CHEMBL4073 P09237 Matrix metalloproteinase 7 81.19% 97.56%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.17% 97.33%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.15% 96.21%

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.
Mallotus nudiflorus

Cross-Links

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PubChem 5477781
LOTUS LTS0270229
wikiData Q82231746