3(2h)-furanone, dihydro-2,2-dimethyl-5-phenyl - Compound Card

3(2h)-furanone, dihydro-2,2-dimethyl-5-phenyl

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3(2h)-furanone, dihydro-2,2-dimethyl-5-phenyl

Structure
Zoomed Structure
  • Family: Apidae
  • Kingdom: Animalia
  • Class: Furanone
Canonical Smiles O=C1CC(OC1(C)C)c1ccccc1
InChI InChI=1S/C12H14O2/c1-12(2)11(13)8-10(14-12)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3
InChIKey BPOHJJWGUCBNFI-UHFFFAOYSA-N
Formula C12H14O2
HBA 2
HBD 0
MW 190.24
Rotatable Bonds 1
TPSA 26.3
LogP 2.5
Number Rings 2
Number Aromatic Rings 1
Heavy Atom Count 14
Formal Charge 0
Fraction CSP3 0.42
Exact Mass 190.1
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Apis species Apidae Animalia 7459

Showing of synonyms

  • Boutabet K, Kebsa W, et al. (2011). Polyphenolic fraction of Algerian propolis protects rat kidney against acute oxidative stress induced by doxorubicin. Indian Journal of Nephrology,2011,21(2),101-106. [View] [PubMed]
Pubchem: 568892
Nmrshiftdb2: 80005018

No compound-protein relationship available.

Structure

SMILES: O=C1CC(OC1)c2ccccc2

Level: 1

Mol. Weight: 162.19 g/mol

Structure

SMILES: O=C1CCOC1

Level: 0

Mol. Weight: 86.09 g/mol

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 78.11 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.41
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.15
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.42

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.67
Plasma Protein Binding
33.7
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
Substrate
CYP 2C19 Inhibitor
Non-Inhibitor
CYP 2C19 Substrate
Substrate
CYP 2C9 Inhibitor
Non-Inhibitor
CYP 2C9 Substrate
Non-Substrate
CYP 2D6 Inhibitor
Non-Inhibitor
CYP 2D6 Substrate
Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
8.44
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
1.37
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.86
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
4.22
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Safe
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
2.63
Rat (Acute)
1.82
Rat (Chronic Oral)
1.76
Fathead Minnow
3.83
Respiratory Disease
Safe
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
272.95
Hydration Free Energy
-7.11
Log(D) at pH=7.4
1.95
Log(P)
1.93
Log S
-1.43
Log(Vapor Pressure)
-2.13
Melting Point
46.42
pKa Acid
11.61
pKa Basic
6.31
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.9014
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.9014
GCN5-related N-acetyltransferase B1YEL6 B1YEL6_EXIS2 Exiguobacterium sibiricum 3 0.8089
GCN5-related N-acetyltransferase B1YEL6 B1YEL6_EXIS2 Exiguobacterium sibiricum 3 0.8089
GCN5-related N-acetyltransferase B1YEL6 B1YEL6_EXIS2 Exiguobacterium sibiricum 3 0.8043
GCN5-related N-acetyltransferase B1YEL6 B1YEL6_EXIS2 Exiguobacterium sibiricum 3 0.8043
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 2 0.8038
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 2 0.8038
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7965
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7965
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 2 0.7877
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 2 0.7877
Sulfide-quinone reductase B7JBP8 SQRD_ACIF2 Acidithiobacillus ferrooxidans) 2 0.7839
Sulfide-quinone reductase B7JBP8 SQRD_ACIF2 Acidithiobacillus ferrooxidans) 2 0.7839
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7822
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7822
Fatty acid-binding protein, adipocyte P15090 FABP4_HUMAN Homo sapiens 2 0.7816
Fatty acid-binding protein, adipocyte P15090 FABP4_HUMAN Homo sapiens 2 0.7816
Chitinase Q54276 Q54276_SERMA Serratia marcescens 2 0.7753
Chitinase Q54276 Q54276_SERMA Serratia marcescens 2 0.7753
Peptidyl-prolyl cis-trans isomerase FKBP1A P62942 FKB1A_HUMAN Homo sapiens 3 0.7710
Peptidyl-prolyl cis-trans isomerase FKBP1A P62942 FKB1A_HUMAN Homo sapiens 3 0.7710
Aldo-keto reductase family 1 member C3 P42330 AK1C3_HUMAN Homo sapiens 2 0.7696
Aldo-keto reductase family 1 member C3 P42330 AK1C3_HUMAN Homo sapiens 2 0.7696
Pheromone-binding protein ASP1 Q9U9J6 Q9U9J6_APIME Apis mellifera 2 0.7683
Pheromone-binding protein ASP1 Q9U9J6 Q9U9J6_APIME Apis mellifera 2 0.7683
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 2 0.7622
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 2 0.7622
Succinate dehydrogenase flavoprotein subunit P0AC41 SDHA_ECOLI Escherichia coli 2 0.7601
Succinate dehydrogenase flavoprotein subunit P0AC41 SDHA_ECOLI Escherichia coli 2 0.7601
cGMP-dependent protein kinase 2 Q13237 KGP2_HUMAN Homo sapiens 2 0.7594
cGMP-dependent protein kinase 2 Q13237 KGP2_HUMAN Homo sapiens 2 0.7594
CCA-adding enzyme O28126 CCA_ARCFU Archaeoglobus fulgidus 2 0.7567
CCA-adding enzyme O28126 CCA_ARCFU Archaeoglobus fulgidus 2 0.7567
Histone deacetylase 8 Q9BY41 HDAC8_HUMAN Homo sapiens 2 0.7528
Histone deacetylase 8 Q9BY41 HDAC8_HUMAN Homo sapiens 2 0.7528
Histone deacetylase 8 Q9BY41 HDAC8_HUMAN Homo sapiens 2 0.7526
Histone deacetylase 8 Q9BY41 HDAC8_HUMAN Homo sapiens 2 0.7526
Nucleoside diphosphate kinase Q5UQL3 NDK_MIMIV Acanthamoeba polyphaga mimivirus 2 0.7496
Nucleoside diphosphate kinase Q5UQL3 NDK_MIMIV Acanthamoeba polyphaga mimivirus 2 0.7496
Fibroblast growth factor receptor 1 P11362 FGFR1_HUMAN Homo sapiens 2 0.7491
Fibroblast growth factor receptor 1 P11362 FGFR1_HUMAN Homo sapiens 2 0.7491
Plasma membrane ATPase Q42932 Q42932_NICPL Nicotiana plumbaginifolia 2 0.7475
Plasma membrane ATPase Q42932 Q42932_NICPL Nicotiana plumbaginifolia 2 0.7475
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7471
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7471
Pheromone-binding protein ASP1 Q9U9J6 Q9U9J6_APIME Apis mellifera 2 0.7465
Pheromone-binding protein ASP1 Q9U9J6 Q9U9J6_APIME Apis mellifera 2 0.7465
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 2 0.7448
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 2 0.7448
NADPH-dependent oxidoreductase 2-alkenal reductase Q39172 AER_ARATH Arabidopsis thaliana 2 0.7434
NADPH-dependent oxidoreductase 2-alkenal reductase Q39172 AER_ARATH Arabidopsis thaliana 2 0.7434
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 2 0.7426
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 2 0.7426
cAMP-dependent protein kinase type I-alpha regulatory subunit P00514 KAP0_BOVIN Bos taurus 2 0.7415
cAMP-dependent protein kinase type I-alpha regulatory subunit P00514 KAP0_BOVIN Bos taurus 2 0.7415
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 2 0.7408
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 2 0.7408
Pheromone-binding protein ASP1 Q9U9J6 Q9U9J6_APIME Apis mellifera 2 0.7377
Pheromone-binding protein ASP1 Q9U9J6 Q9U9J6_APIME Apis mellifera 2 0.7377
Phytohormone-binding protein CSBP A0A1S3THR8 PHBP_VIGRR Vigna radiata var. radiata 2 0.7370
Phytohormone-binding protein CSBP A0A1S3THR8 PHBP_VIGRR Vigna radiata var. radiata 2 0.7370
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 2 0.7352
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 2 0.7352
Phenazine biosynthesis protein A/B Q396C9 Q396C9_BURL3 Burkholderia lata 2 0.7344
cGMP-dependent protein kinase 1 Q13976 KGP1_HUMAN Homo sapiens 2 0.7344
cGMP-dependent protein kinase 1 Q13976 KGP1_HUMAN Homo sapiens 2 0.7344
Phenazine biosynthesis protein A/B Q396C9 Q396C9_BURL3 Burkholderia lata 2 0.7344
L-lactate dehydrogenase A chain P04642 LDHA_RAT Rattus norvegicus 2 0.7260
L-lactate dehydrogenase A chain P04642 LDHA_RAT Rattus norvegicus 2 0.7260
Trichothecene 15-O-acetyltransferase TRI3 Q9C1B7 TRI3_FUSSP Fusarium sporotrichioides 2 0.7250
Trichothecene 15-O-acetyltransferase TRI3 Q9C1B7 TRI3_FUSSP Fusarium sporotrichioides 2 0.7250
Acetyl-CoA carboxylase 2 O00763 ACACB_HUMAN Homo sapiens 3 0.7243
Acetyl-CoA carboxylase 2 O00763 ACACB_HUMAN Homo sapiens 3 0.7243
Gastrotropin P51161 FABP6_HUMAN Homo sapiens 2 0.7242
Gastrotropin P51161 FABP6_HUMAN Homo sapiens 2 0.7242
Chloramphenicol acetyltransferase P62577 CAT_ECOLX Escherichia coli 2 0.7239
Chloramphenicol acetyltransferase P62577 CAT_ECOLX Escherichia coli 2 0.7239
Prothrombin P00734 THRB_HUMAN Homo sapiens 2 0.7238
Prothrombin P00734 THRB_HUMAN Homo sapiens 2 0.7238
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7216
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7216
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 2 0.7207
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 2 0.7207
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform P48736 PK3CG_HUMAN Homo sapiens 2 0.7174
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform P48736 PK3CG_HUMAN Homo sapiens 2 0.7174
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7171
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7171
2',3'-cyclic-nucleotide 3'-phosphodiesterase P16330 CN37_MOUSE Mus musculus 2 0.7169
2',3'-cyclic-nucleotide 3'-phosphodiesterase P16330 CN37_MOUSE Mus musculus 2 0.7169
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 2 0.7168
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 2 0.7168
Purine nucleoside phosphorylase Q8I3X4 Q8I3X4_PLAF7 Plasmodium falciparum 2 0.7166
Purine nucleoside phosphorylase Q8I3X4 Q8I3X4_PLAF7 Plasmodium falciparum 2 0.7166
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7164
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7164
Protein LlR18A P52778 L18A_LUPLU Lupinus luteus 2 0.7156
Protein LlR18A P52778 L18A_LUPLU Lupinus luteus 2 0.7156
Glutamate receptor 2 P19491 GRIA2_RAT Rattus norvegicus 2 0.7138
Glutamate receptor 2 P19491 GRIA2_RAT Rattus norvegicus 2 0.7138
4,4'-diapophytoene synthase A9JQL9 CRTM_STAAU Staphylococcus aureus 2 0.7122
4,4'-diapophytoene synthase A9JQL9 CRTM_STAAU Staphylococcus aureus 2 0.7122
Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial Q33862 Q33862_ASCSU Ascaris suum 2 0.7117
Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial Q33862 Q33862_ASCSU Ascaris suum 2 0.7117
Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4 Q9Y3Q4 HCN4_HUMAN Homo sapiens 2 0.7111
Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4 Q9Y3Q4 HCN4_HUMAN Homo sapiens 2 0.7111
Ras-related protein Ral-B P11234 RALB_HUMAN Homo sapiens 2 0.7089
Ras-related protein Ral-B P11234 RALB_HUMAN Homo sapiens 2 0.7089
Cyclic AMP receptor protein Q5SID7 CRP_THET8 Thermus thermophilus 2 0.7085
Cyclic AMP receptor protein Q5SID7 CRP_THET8 Thermus thermophilus 2 0.7085
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7082
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7082
Prothrombin P00734 THRB_HUMAN Homo sapiens 3 0.7073
Prothrombin P00734 THRB_HUMAN Homo sapiens 3 0.7073
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase Q9TQS6 DHDH_MACFA Macaca fascicularis 2 0.7056
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase Q9TQS6 DHDH_MACFA Macaca fascicularis 2 0.7056
Acidic phospholipase A2 3 P60045 PA2A3_NAJSG Naja sagittifera 2 0.7050
Acidic phospholipase A2 3 P60045 PA2A3_NAJSG Naja sagittifera 2 0.7050
Aldo-keto reductase family 1 member B1 P15121 ALDR_HUMAN Homo sapiens 2 0.7031
Aldo-keto reductase family 1 member B1 P15121 ALDR_HUMAN Homo sapiens 2 0.7031
Estrogen receptor P03372 ESR1_HUMAN Homo sapiens 2 0.7030
Estrogen receptor P03372 ESR1_HUMAN Homo sapiens 2 0.7030
Carbonic anhydrase Q39588 Q39588_CHLRE Chlamydomonas reinhardtii 2 0.7025
Carbonic anhydrase Q39588 Q39588_CHLRE Chlamydomonas reinhardtii 2 0.7025
Abscisic acid receptor PYL9 Q84MC7 PYL9_ARATH Arabidopsis thaliana 2 0.7024
Abscisic acid receptor PYL9 Q84MC7 PYL9_ARATH Arabidopsis thaliana 2 0.7024
Pheromone-binding protein ASP1 Q9U9J6 Q9U9J6_APIME Apis mellifera 2 0.7017
Pheromone-binding protein ASP1 Q9U9J6 Q9U9J6_APIME Apis mellifera 2 0.7017

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