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Pericoxide

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 37fb52bf-d01f-4957-a59b-1177d643107d
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Alpha,beta-unsaturated carboxylic esters > Enoate esters
IUPAC Name methyl (1R,4S,5S,6S)-5-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C9H12O4/c1-4-3-5(9(11)12-2)7-8(13-7)6(4)10/h3-4,6-8,10H,1-2H3/t4-,6-,7+,8-/m0/s1
InChI Key VDMFGMHZOQLODC-JPCMASIJSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C9H12O4
Molecular Weight 184.19 g/mol
Exact Mass 184.07355886 g/mol
Topological Polar Surface Area (TPSA) 59.10 Ų
XlogP -0.10
Atomic LogP (AlogP) -0.14
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Pericoxide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9625 96.25%
Caco-2 - 0.5449 54.49%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.6230 62.30%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9046 90.46%
OATP1B3 inhibitior + 0.9601 96.01%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.9278 92.78%
P-glycoprotein inhibitior - 0.9469 94.69%
P-glycoprotein substrate - 0.9177 91.77%
CYP3A4 substrate - 0.5056 50.56%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8790 87.90%
CYP3A4 inhibition - 0.8854 88.54%
CYP2C9 inhibition - 0.9593 95.93%
CYP2C19 inhibition - 0.5260 52.60%
CYP2D6 inhibition - 0.9277 92.77%
CYP1A2 inhibition - 0.9220 92.20%
CYP2C8 inhibition - 0.8478 84.78%
CYP inhibitory promiscuity - 0.8648 86.48%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8359 83.59%
Carcinogenicity (trinary) Non-required 0.5246 52.46%
Eye corrosion - 0.9246 92.46%
Eye irritation - 0.6472 64.72%
Skin irritation - 0.5626 56.26%
Skin corrosion - 0.9615 96.15%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7926 79.26%
Micronuclear + 0.6500 65.00%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.7129 71.29%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity + 0.6111 61.11%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) II 0.4391 43.91%
Estrogen receptor binding - 0.8253 82.53%
Androgen receptor binding - 0.8049 80.49%
Thyroid receptor binding - 0.7274 72.74%
Glucocorticoid receptor binding - 0.8317 83.17%
Aromatase binding - 0.8454 84.54%
PPAR gamma - 0.8263 82.63%
Honey bee toxicity - 0.8439 84.39%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity - 0.7300 73.00%
Fish aquatic toxicity + 0.7570 75.70%

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 95.40% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.61% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 88.48% 94.73%
CHEMBL2581 P07339 Cathepsin D 85.36% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.37% 85.14%

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 139591484
LOTUS LTS0163072
wikiData Q105284246