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Negombatoperoxide B

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 757d84d5-cebb-4b24-bcc3-dbacca7deceb
Taxonomy Organoheterocyclic compounds > Dioxanes > 1,2-dioxanes
IUPAC Name (2R)-2-[(3R,6S)-6-methyl-6-[(E)-4-oxopent-2-enyl]dioxan-3-yl]propanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C13H20O5/c1-9(14)5-4-7-13(3)8-6-11(17-18-13)10(2)12(15)16/h4-5,10-11H,6-8H2,1-3H3,(H,15,16)/b5-4+/t10-,11-,13-/m1/s1
InChI Key PZKCESAKKLDAPK-RRZSBEAOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C13H20O5
Molecular Weight 256.29 g/mol
Exact Mass 256.13107373 g/mol
Topological Polar Surface Area (TPSA) 72.80 Ų
XlogP 1.40
Atomic LogP (AlogP) 2.11
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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CHEMBL1223628

2D Structure

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2D Structure of Negombatoperoxide B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8186 81.86%
Caco-2 + 0.7146 71.46%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.7022 70.22%
OATP2B1 inhibitior - 0.8554 85.54%
OATP1B1 inhibitior + 0.8816 88.16%
OATP1B3 inhibitior + 0.9156 91.56%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.6867 68.67%
P-glycoprotein inhibitior - 0.9213 92.13%
P-glycoprotein substrate - 0.8875 88.75%
CYP3A4 substrate + 0.5250 52.50%
CYP2C9 substrate - 0.7801 78.01%
CYP2D6 substrate - 0.9020 90.20%
CYP3A4 inhibition - 0.6575 65.75%
CYP2C9 inhibition - 0.8383 83.83%
CYP2C19 inhibition - 0.8871 88.71%
CYP2D6 inhibition - 0.9356 93.56%
CYP1A2 inhibition - 0.7438 74.38%
CYP2C8 inhibition - 0.8776 87.76%
CYP inhibitory promiscuity - 0.9618 96.18%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8243 82.43%
Carcinogenicity (trinary) Non-required 0.6430 64.30%
Eye corrosion - 0.9319 93.19%
Eye irritation - 0.7717 77.17%
Skin irritation - 0.5582 55.82%
Skin corrosion - 0.9059 90.59%
Ames mutagenesis - 0.7015 70.15%
Human Ether-a-go-go-Related Gene inhibition - 0.7218 72.18%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.5351 53.51%
skin sensitisation - 0.7249 72.49%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity - 0.6222 62.22%
Mitochondrial toxicity - 0.6000 60.00%
Nephrotoxicity + 0.5531 55.31%
Acute Oral Toxicity (c) III 0.5892 58.92%
Estrogen receptor binding + 0.5866 58.66%
Androgen receptor binding - 0.7814 78.14%
Thyroid receptor binding - 0.6042 60.42%
Glucocorticoid receptor binding - 0.5458 54.58%
Aromatase binding - 0.7747 77.47%
PPAR gamma - 0.7065 70.65%
Honey bee toxicity - 0.9451 94.51%
Biodegradation - 0.5750 57.50%
Crustacea aquatic toxicity - 0.7500 75.00%
Fish aquatic toxicity + 0.8862 88.62%

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 95.64% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.02% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.66% 91.11%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.75% 93.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.36% 97.25%
CHEMBL2581 P07339 Cathepsin D 83.92% 98.95%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.38% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.90% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.04% 95.89%

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 46939506
LOTUS LTS0180556
wikiData Q105217000