(E)-solanone - Compound Card

(E)-solanone

Select a section from the left sidebar

(E)-solanone

Structure
Zoomed Structure
  • Family: Plantae - Burseraceae
  • Kingdom: Plantae
  • Class: Ketone
Canonical Smiles CC(=O)CC[C@H](C(C)C)/C=C/C(=C)C
InChI InChI=1S/C13H22O/c1-10(2)6-8-13(11(3)4)9-7-12(5)14/h6,8,11,13H,1,7,9H2,2-5H3/b8-6+/t13-/m1/s1
InChIKey PQDRXUSSKFWCFA-STMXVASLSA-N
Formula C13H22O
HBA 1
HBD 0
MW 194.32
Rotatable Bonds 6
TPSA 17.07
LogP 3.76
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 14
Formal Charge 0
Fraction CSP3 0.62
Exact Mass 194.17
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]

No compound-protein relationship available.

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.24
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.2
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.75

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.47
Plasma Protein Binding
49.29
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
10.36
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
2.06
Biodegradation
Toxic
Carcinogenesis
Toxic
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
0.51
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
4.48
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
2.09
Rat (Acute)
1.58
Rat (Chronic Oral)
1.69
Fathead Minnow
4.35
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
246.82
Hydration Free Energy
-2.14
Log(D) at pH=7.4
2.47
Log(P)
3.77
Log S
-3.82
Log(Vapor Pressure)
-1.66
Melting Point
29.5
pKa Acid
11.22
pKa Basic
8.03
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Aldo-keto reductase family 1 member C3 P42330 AK1C3_HUMAN Homo sapiens 3 0.9181
Aldo-keto reductase family 1 member C3 P42330 AK1C3_HUMAN Homo sapiens 3 0.9181
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.9058
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.9058
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.9004
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.9004
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.8232
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.8232
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 2 0.8048
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 2 0.8048
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7921
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7921
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 2 0.7910
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 2 0.7910
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7903
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7903
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 3 0.7816
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 3 0.7816
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7814
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7814
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7787
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7787
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.7781
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.7781
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 2 0.7725
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 2 0.7725
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 3 0.7724
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 3 0.7724
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7692
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7692
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7656
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7656
Abscisic acid receptor PYL3 Q9SSM7 PYL3_ARATH Arabidopsis thaliana 3 0.7647
Abscisic acid receptor PYL3 Q9SSM7 PYL3_ARATH Arabidopsis thaliana 3 0.7647
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7643
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7643
Soluble cytochrome b562 P0ABE7 C562_ECOLX Escherichia coli 2 0.7613
Soluble cytochrome b562 P0ABE7 C562_ECOLX Escherichia coli 2 0.7613
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 2 0.7586
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 2 0.7586
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7583
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7583
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7566
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7566
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 2 0.7555
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 2 0.7555
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7546
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7546
Nuclear receptor ROR-beta P45446 RORB_RAT Rattus norvegicus 2 0.7532
Nuclear receptor ROR-beta P45446 RORB_RAT Rattus norvegicus 2 0.7532
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7528
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7528
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7527
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7527
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 2 0.7523
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 2 0.7523
Integrin alpha-L P20701 ITAL_HUMAN Homo sapiens 2 0.7516
Integrin alpha-L P20701 ITAL_HUMAN Homo sapiens 2 0.7516
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7514
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7514
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7509
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7509
Abscisic acid receptor PYL9 Q84MC7 PYL9_ARATH Arabidopsis thaliana 3 0.7502
Abscisic acid receptor PYL9 Q84MC7 PYL9_ARATH Arabidopsis thaliana 3 0.7502
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7501
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7501
Rhodopsin P02699 OPSD_BOVIN Bos taurus 2 0.7493
Rhodopsin P02699 OPSD_BOVIN Bos taurus 2 0.7493
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 2 0.7483
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 2 0.7483
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7474
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7474
Fatty acid-binding protein 10-A, liver basic Q9I8L5 FA10A_DANRE Danio rerio 2 0.7466
Fatty acid-binding protein 10-A, liver basic Q9I8L5 FA10A_DANRE Danio rerio 2 0.7466
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7460
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7460
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7454
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7454
4,4'-diapophytoene synthase A9JQL9 CRTM_STAAU Staphylococcus aureus 2 0.7420
4,4'-diapophytoene synthase A9JQL9 CRTM_STAAU Staphylococcus aureus 2 0.7420
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7416
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7416
Peroxisome proliferator-activated receptor gamma P37231 PPARG_HUMAN Homo sapiens 2 0.7409
Peroxisome proliferator-activated receptor gamma P37231 PPARG_HUMAN Homo sapiens 2 0.7409
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7402
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7402
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7393
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7393
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7372
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7372
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7364
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7364
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7352
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7352
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7345
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7345
Alcohol dehydrogenase 1C P00326 ADH1G_HUMAN Homo sapiens 2 0.7341
Alcohol dehydrogenase 1C P00326 ADH1G_HUMAN Homo sapiens 2 0.7341
Steroid 17-alpha-hydroxylase/17,20 lyase P05093 CP17A_HUMAN Homo sapiens 2 0.7335
Steroid 17-alpha-hydroxylase/17,20 lyase P05093 CP17A_HUMAN Homo sapiens 2 0.7335
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7333
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7333
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7332
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7332
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7330
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7330
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 2 0.7326
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 2 0.7326
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 2 0.7321
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 2 0.7321
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7283
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7283
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7274
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7274
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7274
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7274
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7273
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7273
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7270
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7270
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7267
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7267
Abscisic acid receptor PYL3 Q9SSM7 PYL3_ARATH Arabidopsis thaliana 2 0.7263
Abscisic acid receptor PYL3 Q9SSM7 PYL3_ARATH Arabidopsis thaliana 2 0.7263
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7244
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7244
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7230
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7230
Genome polyprotein O92972 POLG_HCVJ4 Hepatitis C virus genotype 1b 2 0.7217
Genome polyprotein O92972 POLG_HCVJ4 Hepatitis C virus genotype 1b 2 0.7217
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7215
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7215
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7210
Quorum-sensing transcriptional activator Q8XBD0 Q8XBD0_ECO57 Escherichia coli O157:H7 2 0.7210
Quorum-sensing transcriptional activator Q8XBD0 Q8XBD0_ECO57 Escherichia coli O157:H7 2 0.7210
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7210
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7190
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7190
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7186
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7186
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7183
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7183
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 2 0.7140
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 2 0.7140
11-beta-hydroxysteroid dehydrogenase 1 P50172 DHI1_MOUSE Mus musculus 2 0.7130
11-beta-hydroxysteroid dehydrogenase 1 P50172 DHI1_MOUSE Mus musculus 2 0.7130
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7126
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7126
Gastrotropin P51161 FABP6_HUMAN Homo sapiens 2 0.7094
Gastrotropin P51161 FABP6_HUMAN Homo sapiens 2 0.7094
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 2 0.7090
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 2 0.7090
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7082
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7082
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7070
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7070
Trichodiene synthase P13513 TRI5_FUSSP Fusarium sporotrichioides 2 0.7065
Trichodiene synthase P13513 TRI5_FUSSP Fusarium sporotrichioides 2 0.7065
Adenylate cyclase type 5 P30803 ADCY5_CANLF Canis lupus familiaris 3 0.7051
Adenylate cyclase type 5 P30803 ADCY5_CANLF Canis lupus familiaris 3 0.7051
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7047
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7047
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.7015
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.7015
Cellular retinoic acid-binding protein 2 P29373 RABP2_HUMAN Homo sapiens 2 0.7014
Cellular retinoic acid-binding protein 2 P29373 RABP2_HUMAN Homo sapiens 2 0.7014
Adenylate cyclase type 5 P30803 ADCY5_CANLF Canis lupus familiaris 3 0.7005
Adenylate cyclase type 5 P30803 ADCY5_CANLF Canis lupus familiaris 3 0.7005

Download SDF