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(3E,5Z,7Z,9E)-trideca-3,5,7,9-tetraene
- Family: Plantae - Apiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Polyacetylene
| Canonical Smiles | CCC/C=C/C=C\C=C/C=C/CC |
|---|---|
| InChI | InChI=1S/C13H20/c1-3-5-7-9-11-13-12-10-8-6-4-2/h5,7-13H,3-4,6H2,1-2H3/b7-5+,10-8+,11-9-,13-12- |
| InChIKey | SPQQVZADFOATIQ-YWLJYKEXSA-N |
| Formula | C13H20 |
| HBA | 0 |
| HBD | 0 |
| MW | 176.3 |
| Rotatable Bonds | 6 |
| TPSA | 0.0 |
| LogP | 4.42 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.38 |
| Exact Mass | 176.16 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Bupleurum spinosum | Apiaceae | Plantae | 199135 |
Showing of synonyms
(3E,5Z,7Z,9E)-trideca-3,5,7,9-tetraene
212901-42-3
- Barrero AF, Ali Haídour A, et al. (1998). Polyacetylenes, terpenoids and flavonoids from Bupleurum spinosum. Phytochemistry,1998,48(7),1237-1240. [View]
No compound-protein relationship available.
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.14
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.81
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.6
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.21
- Plasma Protein Binding
- 53.17
- 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
- 6.3
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 2.27
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.44
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 6.2
- 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
- 1.91
- Rat (Acute)
- 1.79
- Rat (Chronic Oral)
- 2.17
- Fathead Minnow
- 4.79
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Toxic
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 251.0
- Hydration Free Energy
- 0.75
- Log(D) at pH=7.4
- 2.99
- Log(P)
- 5.49
- Log S
- -4.02
- Log(Vapor Pressure)
- -1.65
- Melting Point
- 25.7
- pKa Acid
- 11.81
- pKa Basic
- 5.49