(4R)-4-hydroxy-5,5-dimethyloxolan-2-one

Details

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Internal ID 6baab1cb-8b15-4206-abd9-5627ad2c94ca
Taxonomy Organoheterocyclic compounds > Lactones > Gamma butyrolactones
IUPAC Name (4R)-4-hydroxy-5,5-dimethyloxolan-2-one
SMILES (Canonical) CC1(C(CC(=O)O1)O)C
SMILES (Isomeric) CC1([C@@H](CC(=O)O1)O)C
InChI InChI=1S/C6H10O3/c1-6(2)4(7)3-5(8)9-6/h4,7H,3H2,1-2H3/t4-/m1/s1
InChI Key SIEVQTNTRMBCHO-SCSAIBSYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C6H10O3
Molecular Weight 130.14 g/mol
Exact Mass 130.062994177 g/mol
Topological Polar Surface Area (TPSA) 46.50 Ų
XlogP -0.20
Atomic LogP (AlogP) 0.07
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4R)-4-hydroxy-5,5-dimethyloxolan-2-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9790 97.90%
Caco-2 + 0.6044 60.44%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Mitochondria 0.7058 70.58%
OATP2B1 inhibitior - 0.8625 86.25%
OATP1B1 inhibitior + 0.9436 94.36%
OATP1B3 inhibitior + 0.9533 95.33%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.9433 94.33%
P-glycoprotein inhibitior - 0.9777 97.77%
P-glycoprotein substrate - 0.9801 98.01%
CYP3A4 substrate - 0.5807 58.07%
CYP2C9 substrate - 0.7977 79.77%
CYP2D6 substrate - 0.8502 85.02%
CYP3A4 inhibition - 0.9588 95.88%
CYP2C9 inhibition - 0.9558 95.58%
CYP2C19 inhibition - 0.9427 94.27%
CYP2D6 inhibition - 0.9634 96.34%
CYP1A2 inhibition - 0.9160 91.60%
CYP2C8 inhibition - 0.9857 98.57%
CYP inhibitory promiscuity - 0.9827 98.27%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5983 59.83%
Eye corrosion - 0.8746 87.46%
Eye irritation + 0.9664 96.64%
Skin irritation + 0.5467 54.67%
Skin corrosion - 0.6513 65.13%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7426 74.26%
Micronuclear - 0.7300 73.00%
Hepatotoxicity + 0.5053 50.53%
skin sensitisation - 0.5375 53.75%
Respiratory toxicity - 0.6111 61.11%
Reproductive toxicity - 0.7909 79.09%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity + 0.7516 75.16%
Acute Oral Toxicity (c) III 0.6409 64.09%
Estrogen receptor binding - 0.9035 90.35%
Androgen receptor binding - 0.8272 82.72%
Thyroid receptor binding - 0.8452 84.52%
Glucocorticoid receptor binding - 0.8370 83.70%
Aromatase binding - 0.9215 92.15%
PPAR gamma - 0.8572 85.72%
Honey bee toxicity - 0.9212 92.12%
Biodegradation + 0.6000 60.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity - 0.6374 63.74%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.98% 91.11%
CHEMBL2581 P07339 Cathepsin D 90.31% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.19% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.12% 95.56%
CHEMBL4040 P28482 MAP kinase ERK2 85.69% 83.82%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.88% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.97% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.32% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.22% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.28% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.12% 97.09%

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.
Anaphalis margaritacea

Cross-Links

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PubChem 15565117
NPASS NPC267838
LOTUS LTS0092460
wikiData Q105253698