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Erinapyrone A

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 53344500-3874-4e7a-98a5-0865dc0756c0
Taxonomy Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
IUPAC Name (2S)-6-(hydroxymethyl)-2-methyl-2,3-dihydropyran-4-one
SMILES (Canonical) CC1CC(=O)C=C(O1)CO
SMILES (Isomeric) C[C@H]1CC(=O)C=C(O1)CO
InChI InChI=1S/C7H10O3/c1-5-2-6(9)3-7(4-8)10-5/h3,5,8H,2,4H2,1H3/t5-/m0/s1
InChI Key FXGUGSUNHREWBM-YFKPBYRVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C7H10O3
Molecular Weight 142.15 g/mol
Exact Mass 142.062994177 g/mol
Topological Polar Surface Area (TPSA) 46.50 Ų
XlogP -0.50
Atomic LogP (AlogP) 0.24
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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146064-66-6
(2S)-6-(hydroxymethyl)-2-methyl-2,3-dihydropyran-4-one
4H-Pyran-4-one, 2,3-dihydro-6-(hydroxymethyl)-2-methyl-, (2S)- (9CI)
CHEBI:184226
DTXSID901192334
(2S)-2,3-Dihydro-6-(hydroxymethyl)-2-methyl-4H-pyran-4-one

2D Structure

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2D Structure of Erinapyrone A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9772 97.72%
Caco-2 + 0.7723 77.23%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability + 0.6429 64.29%
Subcellular localzation Mitochondria 0.7205 72.05%
OATP2B1 inhibitior - 0.8598 85.98%
OATP1B1 inhibitior + 0.8787 87.87%
OATP1B3 inhibitior + 0.9600 96.00%
MATE1 inhibitior - 0.7012 70.12%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.9457 94.57%
P-glycoprotein inhibitior - 0.9861 98.61%
P-glycoprotein substrate - 0.9223 92.23%
CYP3A4 substrate - 0.6433 64.33%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8578 85.78%
CYP3A4 inhibition - 0.9510 95.10%
CYP2C9 inhibition - 0.9482 94.82%
CYP2C19 inhibition - 0.7771 77.71%
CYP2D6 inhibition - 0.9586 95.86%
CYP1A2 inhibition - 0.7644 76.44%
CYP2C8 inhibition - 0.9908 99.08%
CYP inhibitory promiscuity - 0.8856 88.56%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8428 84.28%
Carcinogenicity (trinary) Non-required 0.6555 65.55%
Eye corrosion - 0.8972 89.72%
Eye irritation + 0.9410 94.10%
Skin irritation - 0.6465 64.65%
Skin corrosion - 0.9375 93.75%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8668 86.68%
Micronuclear - 0.7500 75.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.6618 66.18%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity - 0.7222 72.22%
Mitochondrial toxicity - 0.7875 78.75%
Nephrotoxicity + 0.4554 45.54%
Acute Oral Toxicity (c) III 0.6419 64.19%
Estrogen receptor binding - 0.9314 93.14%
Androgen receptor binding - 0.6464 64.64%
Thyroid receptor binding - 0.8592 85.92%
Glucocorticoid receptor binding - 0.8029 80.29%
Aromatase binding - 0.8680 86.80%
PPAR gamma - 0.7441 74.41%
Honey bee toxicity - 0.9518 95.18%
Biodegradation + 0.5750 57.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity - 0.7450 74.50%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.15% 97.25%
CHEMBL2581 P07339 Cathepsin D 91.89% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.04% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.46% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.28% 95.56%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 80.79% 86.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 10396933
LOTUS LTS0078899
wikiData Q77490979