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Demethyltrewasine

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 566d81d0-3124-443a-9881-1d4750f3444b
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name [(18E)-11-chloro-21-hydroxy-12,15,20-trimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-(2-methylpropanoylamino)propanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H50ClN3O11/c1-18(2)32(42)38-21(5)33(43)50-27-16-28(41)40(7)23-14-22(15-24(46-8)29(23)37)30(48-10)19(3)12-11-13-26(47-9)36(45)17-25(49-34(44)39-36)20(4)31-35(27,6)51-31/h11-15,18,20-21,25-27,30-31,45H,16-17H2,1-10H3,(H,38,42)(H,39,44)/b13-11+,19-12?
InChI Key ZOEMEKDIPYTCFY-AOWAQQDZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H50ClN3O11
Molecular Weight 736.20 g/mol
Exact Mass 735.3133871 g/mol
Topological Polar Surface Area (TPSA) 174.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 3.97
H-Bond Acceptor 11
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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78987-28-7
Demethyltrewasine
N'-Demethyltrewiasine
DTXSID00715329
NSC348700
NSC-348700
DEMETHYLTREWIASINE B820915K135
B820915K135
Maytansine, N(2')-deacetyl-N(2')-demethyl-15-methoxy-N(2')-(2-methyl-1-oxopropyl)-
Maytansine, N2'-deacetyl-N2'-demethyl-15-methoxy-N2'-(2-methyl-1-oxopropyl)-
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Demethyltrewasine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9241 92.41%
Caco-2 - 0.8420 84.20%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Lysosomes 0.5201 52.01%
OATP2B1 inhibitior + 0.7180 71.80%
OATP1B1 inhibitior + 0.8384 83.84%
OATP1B3 inhibitior + 0.9363 93.63%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9823 98.23%
P-glycoprotein inhibitior + 0.8026 80.26%
P-glycoprotein substrate + 0.8207 82.07%
CYP3A4 substrate + 0.7416 74.16%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8530 85.30%
CYP3A4 inhibition - 0.9268 92.68%
CYP2C9 inhibition - 0.8908 89.08%
CYP2C19 inhibition - 0.8865 88.65%
CYP2D6 inhibition - 0.9194 91.94%
CYP1A2 inhibition - 0.8900 89.00%
CYP2C8 inhibition + 0.6861 68.61%
CYP inhibitory promiscuity - 0.7984 79.84%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7100 71.00%
Carcinogenicity (trinary) Non-required 0.4331 43.31%
Eye corrosion - 0.9816 98.16%
Eye irritation - 0.9232 92.32%
Skin irritation - 0.7698 76.98%
Skin corrosion - 0.9191 91.91%
Ames mutagenesis - 0.5664 56.64%
Human Ether-a-go-go-Related Gene inhibition + 0.7078 70.78%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.6261 62.61%
skin sensitisation - 0.8384 83.84%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.6615 66.15%
Acute Oral Toxicity (c) III 0.5861 58.61%
Estrogen receptor binding + 0.8238 82.38%
Androgen receptor binding + 0.7644 76.44%
Thyroid receptor binding + 0.6503 65.03%
Glucocorticoid receptor binding + 0.8120 81.20%
Aromatase binding + 0.6870 68.70%
PPAR gamma + 0.8032 80.32%
Honey bee toxicity - 0.6252 62.52%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9777 97.77%

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 99.34% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.03% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.43% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.42% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.59% 95.56%
CHEMBL261 P00915 Carbonic anhydrase I 94.11% 96.76%
CHEMBL2581 P07339 Cathepsin D 92.96% 98.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.86% 97.14%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 92.66% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.59% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.95% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.26% 94.00%
CHEMBL1914 P06276 Butyrylcholinesterase 90.22% 95.00%
CHEMBL340 P08684 Cytochrome P450 3A4 89.01% 91.19%
CHEMBL2413 P32246 C-C chemokine receptor type 1 87.99% 89.50%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 87.77% 97.31%
CHEMBL2535 P11166 Glucose transporter 86.69% 98.75%
CHEMBL4073 P09237 Matrix metalloproteinase 7 86.57% 97.56%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.16% 96.90%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 85.78% 95.71%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 85.04% 97.47%
CHEMBL3401 O75469 Pregnane X receptor 84.99% 94.73%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.96% 91.03%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.40% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.09% 97.09%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.85% 98.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.62% 90.71%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.08% 97.25%
CHEMBL5314 Q06418 Tyrosine-protein kinase receptor TYRO3 81.55% 96.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.29% 96.47%
CHEMBL5028 O14672 ADAM10 80.17% 97.50%

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 54611079
LOTUS LTS0075225
wikiData Q82652519