2-octen-4-one - Compound Card

2-octen-4-one

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2-octen-4-one

Structure
Zoomed Structure
  • Family: Plantae - Burseraceae
  • Kingdom: Plantae
  • Class: Enone
Canonical Smiles CCCCC(=O)/C=C/C
InChI InChI=1S/C8H14O/c1-3-5-7-8(9)6-4-2/h4,6H,3,5,7H2,1-2H3/b6-4+
InChIKey FMDLEUPBHMCPQV-GQCTYLIASA-N
Formula C8H14O
HBA 1
HBD 0
MW 126.2
Rotatable Bonds 4
TPSA 17.07
LogP 2.32
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 9
Formal Charge 0
Fraction CSP3 0.62
Exact Mass 126.1
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Commiphora quadricincta Burseraceae Plantae 2248429

Showing of synonyms

  • Assad YOH, Torto B, et al. (1997). Seasonal variation in the essential oil composition of Commiphora quadricincta and its effect on the maturation of immature adults of the desert locust, Schistocerca gregaria. Phytochemistry,1997,44(5),833-841. [View] [PubMed]
CPRiL: 449102

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.21
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.75
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.84

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.03
Plasma Protein Binding
26.79
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Inhibitor
CYP 1A2 Substrate
Substrate
CYP 2C19 Inhibitor
Non-Inhibitor
CYP 2C19 Substrate
Non-Substrate
CYP 2C9 Inhibitor
Non-Inhibitor
CYP 2C9 Substrate
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
8.52
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
1.34
Biodegradation
Toxic
Carcinogenesis
Toxic
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
1.0
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
3.92
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
4.0
Rat (Acute)
1.71
Rat (Chronic Oral)
1.85
Fathead Minnow
3.98
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
181.01
Hydration Free Energy
-2.87
Log(D) at pH=7.4
1.48
Log(P)
2.32
Log S
-1.81
Log(Vapor Pressure)
-0.14
Melting Point
-20.28
pKa Acid
11.58
pKa Basic
10.18
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.9818
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.9818
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.9217
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.9217
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8895
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8895
ADP-ribosylation factor 1 P84077 ARF1_HUMAN Homo sapiens 2 0.8770
ADP-ribosylation factor 1 P84077 ARF1_HUMAN Homo sapiens 2 0.8770
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.8248
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.8248
Camphor 5-monooxygenase P00183 CPXA_PSEPU Pseudomonas putida 3 0.8121
Camphor 5-monooxygenase P00183 CPXA_PSEPU Pseudomonas putida 3 0.8121
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 2 0.8053
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 2 0.8053
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 2 0.7836
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 2 0.7836
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7824
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7824
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7820
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7820
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7820
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7820
Aldo-keto reductase family 1 member C3 P42330 AK1C3_HUMAN Homo sapiens 2 0.7813
Aldo-keto reductase family 1 member C3 P42330 AK1C3_HUMAN Homo sapiens 2 0.7813
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 2 0.7806
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 2 0.7806
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7797
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7797
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7784
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7784
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 2 0.7761
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 2 0.7761
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7751
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7751
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7742
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7742
Bifunctional epoxide hydrolase 2 P34913 HYES_HUMAN Homo sapiens 3 0.7741
Bifunctional epoxide hydrolase 2 P34913 HYES_HUMAN Homo sapiens 3 0.7741
4,4'-diapophytoene synthase A9JQL9 CRTM_STAAU Staphylococcus aureus 2 0.7728
4,4'-diapophytoene synthase A9JQL9 CRTM_STAAU Staphylococcus aureus 2 0.7728
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7694
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7694
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7678
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7678
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 2 0.7666
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 2 0.7666
Peroxisome proliferator-activated receptor gamma P37231 PPARG_HUMAN Homo sapiens 2 0.7653
Peroxisome proliferator-activated receptor gamma P37231 PPARG_HUMAN Homo sapiens 2 0.7653
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 2 0.7624
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 2 0.7624
Cellular retinoic acid-binding protein 2 P29373 RABP2_HUMAN Homo sapiens 2 0.7601
Cellular retinoic acid-binding protein 2 P29373 RABP2_HUMAN Homo sapiens 2 0.7601
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7598
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7598
Nuclear receptor subfamily 1 group I member 2 O75469 NR1I2_HUMAN Homo sapiens 3 0.7573
Nuclear receptor subfamily 1 group I member 2 O75469 NR1I2_HUMAN Homo sapiens 3 0.7573
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7552
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7552
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 2 0.7499
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 2 0.7499
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7485
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7485
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7471
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7471
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7466
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7466
Nuclear receptor ROR-beta P45446 RORB_RAT Rattus norvegicus 2 0.7448
Nuclear receptor ROR-beta P45446 RORB_RAT Rattus norvegicus 2 0.7448
Alcohol dehydrogenase 1C P00326 ADH1G_HUMAN Homo sapiens 2 0.7447
Alcohol dehydrogenase 1C P00326 ADH1G_HUMAN Homo sapiens 2 0.7447
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7439
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7439
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7436
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7436
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.7422
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.7422
Integrin alpha-L P20701 ITAL_HUMAN Homo sapiens 2 0.7417
Integrin alpha-L P20701 ITAL_HUMAN Homo sapiens 2 0.7417
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7414
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7414
ADP-ribosylation factor 1 P84080 ARF1_BOVIN Bos taurus 2 0.7404
ADP-ribosylation factor 1 P84080 ARF1_BOVIN Bos taurus 2 0.7404
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7399
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7399
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7393
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7393
Abscisic acid receptor PYL3 Q9SSM7 PYL3_ARATH Arabidopsis thaliana 3 0.7342
Abscisic acid receptor PYL3 Q9SSM7 PYL3_ARATH Arabidopsis thaliana 3 0.7342
Steroid 21-hydroxylase P08686 CP21A_HUMAN Homo sapiens 2 0.7341
Steroid 21-hydroxylase P08686 CP21A_HUMAN Homo sapiens 2 0.7341
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7300
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7300
Epoxide hydrolase Q41415 Q41415_SOLTU Solanum tuberosum 2 0.7293
Epoxide hydrolase Q41415 Q41415_SOLTU Solanum tuberosum 2 0.7293
3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase P19992 HSD_STREX Streptomyces exfoliatus 2 0.7287
3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase P19992 HSD_STREX Streptomyces exfoliatus 2 0.7287
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.7285
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.7285
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7280
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7280
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7248
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7248
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 2 0.7228
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 2 0.7228
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 2 0.7226
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 2 0.7226
Gastrotropin P51161 FABP6_HUMAN Homo sapiens 2 0.7224
Gastrotropin P51161 FABP6_HUMAN Homo sapiens 2 0.7224
TamL D3Y1I2 D3Y1I2_9ACTN Streptomyces sp. 307-9 2 0.7212
TamL D3Y1I2 D3Y1I2_9ACTN Streptomyces sp. 307-9 2 0.7212
Peptidyl-prolyl cis-trans isomerase FKBP1A P62942 FKB1A_HUMAN Homo sapiens 3 0.7205
Peptidyl-prolyl cis-trans isomerase FKBP1A P62942 FKB1A_HUMAN Homo sapiens 3 0.7205
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7204
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7204
Pyrrolysine--tRNA ligase Q8PWY1 PYLS_METMA Methanosarcina mazei 2 0.7183
Pyrrolysine--tRNA ligase Q8PWY1 PYLS_METMA Methanosarcina mazei 2 0.7183
Prostaglandin reductase 2 Q8N8N7 PTGR2_HUMAN Homo sapiens 2 0.7177
Prostaglandin reductase 2 Q8N8N7 PTGR2_HUMAN Homo sapiens 2 0.7177
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7171
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7171
Jasmonoyl--L-amino acid synthetase JAR1 Q9SKE2 JAR1_ARATH Arabidopsis thaliana 3 0.7165
Jasmonoyl--L-amino acid synthetase JAR1 Q9SKE2 JAR1_ARATH Arabidopsis thaliana 3 0.7165
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7163
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7163
Branched-chain-amino-acid aminotransferase, mitochondrial O15382 BCAT2_HUMAN Homo sapiens 2 0.7159
Albumin P02768 ALBU_HUMAN Homo sapiens 2 0.7159
Albumin P02768 ALBU_HUMAN Homo sapiens 2 0.7159
Branched-chain-amino-acid aminotransferase, mitochondrial O15382 BCAT2_HUMAN Homo sapiens 2 0.7159
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 2 0.7157
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 2 0.7157
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7148
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7148
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 2 0.7126
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 2 0.7126
Camphor 5-monooxygenase P00183 CPXA_PSEPU Pseudomonas putida 3 0.7103
Camphor 5-monooxygenase P00183 CPXA_PSEPU Pseudomonas putida 3 0.7103
Carnitine O-acetyltransferase P47934 CACP_MOUSE Mus musculus 2 0.7098
Carnitine O-acetyltransferase P47934 CACP_MOUSE Mus musculus 2 0.7098
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial Q0QF01 SDHA_PIG Sus scrofa 2 0.7072
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial Q0QF01 SDHA_PIG Sus scrofa 2 0.7072
Neocarzinostatin P0A3R9 NCZS_STRCZ Streptomyces carzinostaticus 2 0.7061
Neocarzinostatin P0A3R9 NCZS_STRCZ Streptomyces carzinostaticus 2 0.7061
11-beta-hydroxysteroid dehydrogenase 1 P28845 DHI1_HUMAN Homo sapiens 3 0.7003
11-beta-hydroxysteroid dehydrogenase 1 P28845 DHI1_HUMAN Homo sapiens 3 0.7003

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