(2E,4E)-3,7-dimethylocta-2,4,6-trienal - Compound Card

(2E,4E)-3,7-dimethylocta-2,4,6-trienal

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(2E,4E)-3,7-dimethylocta-2,4,6-trienal

Structure
Zoomed Structure
  • Family: Plantae - Asteraceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Monoterpene
Canonical Smiles O=C/C=C(/C=C/C=C(C)C)\C
InChI InChI=1S/C10H14O/c1-9(2)5-4-6-10(3)7-8-11/h4-8H,1-3H3/b6-4+,10-7+
InChIKey UDYGWSPUYSRWRN-AGLLBGTNSA-N
Formula C10H14O
HBA 1
HBD 0
MW 150.22
Rotatable Bonds 3
TPSA 17.07
LogP 2.65
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 11
Formal Charge 0
Fraction CSP3 0.3
Exact Mass 150.1
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Laggera tomentosa Asteraceae Plantae 313966

Showing of synonyms

  • Asfaw N, Storesund HJ, et al. (1999). (1S,5R)-(−)-2,4,4-Trimethylbicyclo[3.1.1]hept-2-en-6-one, from the essential oil of the Ethiopian plant Laggera tomentosa. Phytochemistry,1999,52(8),1491-1494. [View] [PubMed]
Pubchem: 11126441
Nmrshiftdb2: 60064413

No compound-protein relationship available.

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.11
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.55
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.6

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.34
Plasma Protein Binding
16.7
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
Non-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
Non-Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
7.67
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
0.38
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
0.7
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
6.84
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
4.92
Rat (Acute)
1.83
Rat (Chronic Oral)
1.78
Fathead Minnow
4.64
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
240.84
Hydration Free Energy
-3.86
Log(D) at pH=7.4
1.86
Log(P)
3.02
Log S
-1.91
Log(Vapor Pressure)
-1.52
Melting Point
43.15
pKa Acid
7.96
pKa Basic
4.06
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 3 0.9862
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 3 0.9862
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.9596
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.9596
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 3 0.9212
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 3 0.9212
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 3 0.9115
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 3 0.9115
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 3 0.9041
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 3 0.9041
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 3 0.8807
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 3 0.8807
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.8767
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.8767
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8715
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8715
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 3 0.8692
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 3 0.8692
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8657
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8657
Steroid 21-hydroxylase P08686 CP21A_HUMAN Homo sapiens 3 0.8650
Steroid 21-hydroxylase P08686 CP21A_HUMAN Homo sapiens 3 0.8650
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8604
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8604
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 3 0.8594
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 3 0.8594
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8581
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8581
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8501
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 3 0.8501
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 3 0.8501
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8501
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.8427
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.8427
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 3 0.8170
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 3 0.8170
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8130
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8130
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 3 0.8094
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 3 0.8094
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 3 0.8068
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 3 0.8068
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8029
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8029
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7957
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7957
Acetylcholinesterase P04058 ACES_TETCF Tetronarce californica 3 0.7833
Acetylcholinesterase P04058 ACES_TETCF Tetronarce californica 3 0.7833
Aromatase P11511 CP19A_HUMAN Homo sapiens 3 0.7689
Aromatase P11511 CP19A_HUMAN Homo sapiens 3 0.7689
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7681
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7681
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7633
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7633
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7546
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7546
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7453
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7453
Cellular retinoic acid-binding protein 2 P29373 RABP2_HUMAN Homo sapiens 2 0.7451
Cellular retinoic acid-binding protein 2 P29373 RABP2_HUMAN Homo sapiens 2 0.7451
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7425
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7425
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7421
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7421
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7415
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7415
11-beta-hydroxysteroid dehydrogenase 1 P28845 DHI1_HUMAN Homo sapiens 2 0.7385
11-beta-hydroxysteroid dehydrogenase 1 P28845 DHI1_HUMAN Homo sapiens 2 0.7385
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 3 0.7364
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 3 0.7364
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7360
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7360
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7352
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7352
Soluble cytochrome b562 P0ABE7 C562_ECOLX Escherichia coli 2 0.7340
Soluble cytochrome b562 P0ABE7 C562_ECOLX Escherichia coli 2 0.7340
Dual specificity mitogen-activated protein kinase kinase 1 Q02750 MP2K1_HUMAN Homo sapiens 2 0.7304
Dual specificity mitogen-activated protein kinase kinase 1 Q02750 MP2K1_HUMAN Homo sapiens 2 0.7304
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 3 0.7303
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 3 0.7303
Vitamin D3 dihydroxylase P18326 CPXE_STRGO Streptomyces griseolus 3 0.7297
Vitamin D3 dihydroxylase P18326 CPXE_STRGO Streptomyces griseolus 3 0.7297
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7289
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7289
Prostaglandin reductase 2 Q8N8N7 PTGR2_HUMAN Homo sapiens 2 0.7275
Prostaglandin reductase 2 Q8N8N7 PTGR2_HUMAN Homo sapiens 2 0.7275
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 3 0.7213
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 3 0.7213
Nuclear receptor ROR-beta P45446 RORB_RAT Rattus norvegicus 2 0.7212
Nuclear receptor ROR-beta P45446 RORB_RAT Rattus norvegicus 2 0.7212
Rhodopsin P02699 OPSD_BOVIN Bos taurus 2 0.7182
Rhodopsin P02699 OPSD_BOVIN Bos taurus 2 0.7182
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7170
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7170
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7160
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7160
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7144
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7144
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7144
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7144
Chorismate mutase AroH P19080 AROH_BACSU Bacillus subtilis 2 0.7125
Chorismate mutase AroH P19080 AROH_BACSU Bacillus subtilis 2 0.7125
Avidin P02701 AVID_CHICK Gallus gallus 3 0.7118
Avidin P02701 AVID_CHICK Gallus gallus 3 0.7118
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 2 0.7109
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 2 0.7109
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7088
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7088
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7060
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7060
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7055
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7055
Pyrrolysine--tRNA ligase Q8PWY1 PYLS_METMA Methanosarcina mazei 2 0.7034
Pyrrolysine--tRNA ligase Q8PWY1 PYLS_METMA Methanosarcina mazei 2 0.7034
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7026
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7026
Abscisic acid receptor PYL3 Q9SSM7 PYL3_ARATH Arabidopsis thaliana 3 0.7022
Abscisic acid receptor PYL3 Q9SSM7 PYL3_ARATH Arabidopsis thaliana 3 0.7022
Abscisic acid receptor PYL9 Q84MC7 PYL9_ARATH Arabidopsis thaliana 3 0.7017
Abscisic acid receptor PYL9 Q84MC7 PYL9_ARATH Arabidopsis thaliana 3 0.7017

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