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Murranopyrone

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 c9cf1b74-bdaa-434c-a299-6d5daf03cf40
Taxonomy Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
IUPAC Name (2S,3S)-3-hydroxy-2-[(1E,3E)-penta-1,3-dienyl]-2,3-dihydropyran-6-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C10H12O3/c1-2-3-4-5-9-8(11)6-7-10(12)13-9/h2-9,11H,1H3/b3-2+,5-4+/t8-,9-/m0/s1
InChI Key OOQUCJPSNWQKFG-BIRCUSGTSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C10H12O3
Molecular Weight 180.20 g/mol
Exact Mass 180.078644241 g/mol
Topological Polar Surface Area (TPSA) 46.50 Ų
XlogP 1.10
Atomic LogP (AlogP) 0.96
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Murranopyrone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9757 97.57%
Caco-2 + 0.6593 65.93%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7869 78.69%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8814 88.14%
OATP1B3 inhibitior + 0.9813 98.13%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.9093 90.93%
P-glycoprotein inhibitior - 0.9766 97.66%
P-glycoprotein substrate - 0.9525 95.25%
CYP3A4 substrate - 0.5879 58.79%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8993 89.93%
CYP3A4 inhibition - 0.9737 97.37%
CYP2C9 inhibition - 0.9788 97.88%
CYP2C19 inhibition - 0.9486 94.86%
CYP2D6 inhibition - 0.9754 97.54%
CYP1A2 inhibition - 0.9620 96.20%
CYP2C8 inhibition - 0.9695 96.95%
CYP inhibitory promiscuity - 0.9571 95.71%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8360 83.60%
Carcinogenicity (trinary) Non-required 0.6114 61.14%
Eye corrosion + 0.6771 67.71%
Eye irritation + 0.6619 66.19%
Skin irritation + 0.8656 86.56%
Skin corrosion + 0.5129 51.29%
Ames mutagenesis - 0.8700 87.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7603 76.03%
Micronuclear + 0.6500 65.00%
Hepatotoxicity + 0.6375 63.75%
skin sensitisation - 0.7261 72.61%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity - 0.7111 71.11%
Mitochondrial toxicity - 0.8125 81.25%
Nephrotoxicity + 0.5629 56.29%
Acute Oral Toxicity (c) III 0.5414 54.14%
Estrogen receptor binding - 0.8501 85.01%
Androgen receptor binding - 0.7960 79.60%
Thyroid receptor binding - 0.7167 71.67%
Glucocorticoid receptor binding - 0.6168 61.68%
Aromatase binding - 0.8180 81.80%
PPAR gamma - 0.7148 71.48%
Honey bee toxicity - 0.9035 90.35%
Biodegradation - 0.5500 55.00%
Crustacea aquatic toxicity - 0.5234 52.34%
Fish aquatic toxicity - 0.5329 53.29%

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
CHEMBL4040 P28482 MAP kinase ERK2 97.39% 83.82%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.41% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 88.26% 94.73%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.09% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.90% 89.00%
CHEMBL2581 P07339 Cathepsin D 80.90% 98.95%

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 132504148
LOTUS LTS0200699
wikiData Q105195553