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

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

Select a section from the left sidebar

(2Z,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-JSRXJHBZSA-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: 23252931

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
18.13
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
7.69
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
0.39
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
6.77
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
2.67
Rat (Acute)
1.83
Rat (Chronic Oral)
1.78
Fathead Minnow
4.49
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
238.35
Hydration Free Energy
-3.91
Log(D) at pH=7.4
1.87
Log(P)
2.74
Log S
-1.88
Log(Vapor Pressure)
-1.66
Melting Point
43.04
pKa Acid
7.97
pKa Basic
4.1
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 0.8890
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 3 0.8890
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8595
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8595
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 3 0.8508
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 3 0.8508
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 2 0.7937
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 2 0.7937
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7888
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7888
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 3 0.7785
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 3 0.7785
Aldo-keto reductase family 1 member C3 P42330 AK1C3_HUMAN Homo sapiens 2 0.7608
Aldo-keto reductase family 1 member C3 P42330 AK1C3_HUMAN Homo sapiens 2 0.7608
Abscisic acid receptor PYL9 Q84MC7 PYL9_ARATH Arabidopsis thaliana 3 0.7588
Abscisic acid receptor PYL9 Q84MC7 PYL9_ARATH Arabidopsis thaliana 3 0.7588
Fatty acid-binding protein 10-A, liver basic Q9I8L5 FA10A_DANRE Danio rerio 2 0.7536
Fatty acid-binding protein 10-A, liver basic Q9I8L5 FA10A_DANRE Danio rerio 2 0.7536
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7487
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7487
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7456
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7456
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7425
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7425
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 2 0.7368
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 2 0.7368
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7354
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7354
Soluble cytochrome b562 P0ABE7 C562_ECOLX Escherichia coli 2 0.7323
Soluble cytochrome b562 P0ABE7 C562_ECOLX Escherichia coli 2 0.7323
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7323
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7323
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7294
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7294
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.7253
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.7253
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 2 0.7244
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 2 0.7244
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7240
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7240
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 2 0.7220
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 2 0.7220
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7202
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7202
4,4'-diapophytoene synthase A9JQL9 CRTM_STAAU Staphylococcus aureus 2 0.7145
4,4'-diapophytoene synthase A9JQL9 CRTM_STAAU Staphylococcus aureus 2 0.7145
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7141
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7141
11-beta-hydroxysteroid dehydrogenase 1 P50172 DHI1_MOUSE Mus musculus 2 0.7063
11-beta-hydroxysteroid dehydrogenase 1 P50172 DHI1_MOUSE Mus musculus 2 0.7063
Prostaglandin reductase 2 Q8N8N7 PTGR2_HUMAN Homo sapiens 2 0.7040
Prostaglandin reductase 2 Q8N8N7 PTGR2_HUMAN Homo sapiens 2 0.7040
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7037
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7037
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7017
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7017
Abscisic acid receptor PYL3 Q9SSM7 PYL3_ARATH Arabidopsis thaliana 3 0.7006
Abscisic acid receptor PYL3 Q9SSM7 PYL3_ARATH Arabidopsis thaliana 3 0.7006

Download SDF