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Tetrazomine

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 e1c7d3ef-8df8-4b70-8a60-200cf7dbef86
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid amides
IUPAC Name (3R)-3-hydroxy-N-[(1S,2S,3R,5R,6R,9R)-3-(hydroxymethyl)-11-methoxy-18-methyl-7-oxa-17,18-diazapentacyclo[7.7.1.12,5.06,17.010,15]octadeca-10(15),11,13-trien-12-yl]piperidine-2-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H34N4O5/c1-27-16-9-13(10-29)21(27)15-8-12-5-6-14(26-23(31)20-18(30)4-3-7-25-20)22(32-2)19(12)17-11-33-24(16)28(15)17/h5-6,13,15-18,20-21,24-25,29-30H,3-4,7-11H2,1-2H3,(H,26,31)/t13-,15-,16+,17-,18+,20?,21-,24+/m0/s1
InChI Key WXZSUBHBYQYTNM-WMDJANBXSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C24H34N4O5
Molecular Weight 458.50 g/mol
Exact Mass 458.25292020 g/mol
Topological Polar Surface Area (TPSA) 107.00 Ų
XlogP 0.50
Atomic LogP (AlogP) 0.07
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 4

Synonyms

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132073-72-4
(3R)-3-hydroxy-N-[(1S,2S,3R,5R,6R,9R)-3-(hydroxymethyl)-11-methoxy-18-methyl-7-oxa-17,18-diazapentacyclo[7.7.1.12,5.06,17.010,15]octadeca-10(15),11,13-trien-12-yl]piperidine-2-carboxamide
2-Piperidinecarboxamide, 3-hydroxy-N-(2a,3,4,5,6,6a,7,11b-octahydro-5-(hydroxymethyl)-11-methoxy-12-methyl-3,6-imino-1H-2-oxa-11c-azanaphth(1,2,3-cd)azulen-10-yl)-
(3R)-3-hydroxy-N-((1S,2S,3R,5R,6R,9R)-3-(hydroxymethyl)-11-methoxy-18-methyl-7-oxa-17,18-diazapentacyclo(7.7.1.12,5.06,17.010,15)octadeca-10(15),11,13-trien-12-yl)piperidine-2-carboxamide
RefChem:188924
SCHEMBL28561631
DTXSID60927522
(3R)-3-Hydroxy-N-[(2aR,3R,5R,6S,6aS,11bR)-5-(hydroxymethyl)-11-methoxy-12-methyl-2a,3,4,5,6,6a,7,11b-octahydro-1H-3,6-epimino-2-oxa-11c-azanaphtho[1,2,3-cd]azulen-10-yl]piperidine-2-carboximidic acid
3-Hydroxy-N-[5-(hydroxymethyl)-11-methoxy-12-methyl-2a,3,4,5,6,6a,7,11b-octahydro-1H-3,6-epimino-2-oxa-11c-azanaphtho[1,2,3-cd]azulen-10-yl]piperidine-2-carboximidic acid

2D Structure

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2D Structure of Tetrazomine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6685 66.85%
Caco-2 - 0.6376 63.76%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Nucleus 0.4116 41.16%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8686 86.86%
OATP1B3 inhibitior + 0.9406 94.06%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.5762 57.62%
P-glycoprotein inhibitior - 0.5487 54.87%
P-glycoprotein substrate + 0.7785 77.85%
CYP3A4 substrate + 0.6945 69.45%
CYP2C9 substrate - 0.7958 79.58%
CYP2D6 substrate + 0.4684 46.84%
CYP3A4 inhibition - 0.8163 81.63%
CYP2C9 inhibition - 0.7394 73.94%
CYP2C19 inhibition - 0.8120 81.20%
CYP2D6 inhibition - 0.7379 73.79%
CYP1A2 inhibition - 0.8834 88.34%
CYP2C8 inhibition - 0.5781 57.81%
CYP inhibitory promiscuity - 0.7589 75.89%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6916 69.16%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.9822 98.22%
Skin irritation - 0.7839 78.39%
Skin corrosion - 0.9382 93.82%
Ames mutagenesis - 0.5024 50.24%
Human Ether-a-go-go-Related Gene inhibition + 0.9301 93.01%
Micronuclear + 0.8900 89.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8767 87.67%
Respiratory toxicity + 0.9222 92.22%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.7836 78.36%
Acute Oral Toxicity (c) III 0.6141 61.41%
Estrogen receptor binding + 0.6450 64.50%
Androgen receptor binding + 0.7130 71.30%
Thyroid receptor binding - 0.5483 54.83%
Glucocorticoid receptor binding + 0.6095 60.95%
Aromatase binding - 0.5311 53.11%
PPAR gamma - 0.5212 52.12%
Honey bee toxicity - 0.8172 81.72%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity - 0.5449 54.49%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.38% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.70% 97.09%
CHEMBL2581 P07339 Cathepsin D 94.93% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.23% 97.25%
CHEMBL4040 P28482 MAP kinase ERK2 90.20% 83.82%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 89.73% 95.71%
CHEMBL5028 O14672 ADAM10 88.67% 97.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.47% 95.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.22% 82.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.84% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.44% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.00% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.46% 99.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.72% 91.07%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.02% 89.00%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 82.16% 96.03%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.21% 97.21%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.02% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.78% 94.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.49% 92.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.27% 99.17%

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 188405
LOTUS LTS0105025
wikiData Q82902149