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Desoxyphyllostin

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 f9b78998-df83-4a59-8624-f6a935f300b4
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
IUPAC Name (1R,6S)-3-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C7H6O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,6-7H,1H3/t6-,7+/m1/s1
InChI Key QMPGHDQKVHABLV-RQJHMYQMSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C7H6O3
Molecular Weight 138.12 g/mol
Exact Mass 138.031694049 g/mol
Topological Polar Surface Area (TPSA) 46.70 Ų
XlogP 0.00
Atomic LogP (AlogP) -0.15
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

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Desoxyphyllostin
Deoxyphyllostin
7VH5DCK7KO
UNII-7VH5DCK7KO
(1S,6R)-4-Methyl-7-oxabicyclo(4.1.0)hept-3-ene-2,5-dione
7-Oxabicyclo(4.1.0)hept-3-ene-2,5-dione, 3-methyl-, (1R)-
123355-34-0
2-methyl-5,6-epoxy-1,4-benzoquinone
Q27896643

2D Structure

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2D Structure of Desoxyphyllostin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9931 99.31%
Caco-2 - 0.5184 51.84%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability + 0.6714 67.14%
Subcellular localzation Mitochondria 0.6470 64.70%
OATP2B1 inhibitior - 0.8707 87.07%
OATP1B1 inhibitior + 0.9187 91.87%
OATP1B3 inhibitior + 0.9779 97.79%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.9553 95.53%
P-glycoprotein inhibitior - 0.9672 96.72%
P-glycoprotein substrate - 0.9870 98.70%
CYP3A4 substrate - 0.6147 61.47%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8759 87.59%
CYP3A4 inhibition - 0.9561 95.61%
CYP2C9 inhibition - 0.8909 89.09%
CYP2C19 inhibition + 0.5137 51.37%
CYP2D6 inhibition - 0.9369 93.69%
CYP1A2 inhibition - 0.7515 75.15%
CYP2C8 inhibition - 0.9803 98.03%
CYP inhibitory promiscuity - 0.7721 77.21%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8443 84.43%
Carcinogenicity (trinary) Non-required 0.5687 56.87%
Eye corrosion - 0.7670 76.70%
Eye irritation + 0.8982 89.82%
Skin irritation + 0.6735 67.35%
Skin corrosion - 0.7868 78.68%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7535 75.35%
Micronuclear + 0.7500 75.00%
Hepatotoxicity + 0.7283 72.83%
skin sensitisation + 0.5147 51.47%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.5111 51.11%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity + 0.7296 72.96%
Acute Oral Toxicity (c) II 0.4292 42.92%
Estrogen receptor binding - 0.9293 92.93%
Androgen receptor binding - 0.5384 53.84%
Thyroid receptor binding - 0.8327 83.27%
Glucocorticoid receptor binding - 0.9230 92.30%
Aromatase binding - 0.8870 88.70%
PPAR gamma - 0.8392 83.92%
Honey bee toxicity - 0.9706 97.06%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.7995 79.95%

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.99% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 90.35% 94.73%
CHEMBL2581 P07339 Cathepsin D 87.78% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.79% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.78% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.25% 99.23%

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 90657428
LOTUS LTS0245317
wikiData Q27896643