Select a section from the left sidebar
Undeca-2E,4E-diene-8,10-diynoic acid
- Family: Plantae - Asteraceae
- Kingdom: Plantae
- Class: Alkyne
| Canonical Smiles | OC(=O)/C=C/C=C/CCC#CC#C |
|---|---|
| InChI | InChI=1S/C11H10O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h1,7-10H,5-6H2,(H,12,13)/b8-7+,10-9+ |
| InChIKey | TWZXVPOQDHOBII-XBLVEGMJSA-N |
| Formula | C11H10O2 |
| HBA | 1 |
| HBD | 1 |
| MW | 174.2 |
| Rotatable Bonds | 4 |
| TPSA | 37.3 |
| LogP | 1.6 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.18 |
| Exact Mass | 174.07 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Otanthus maritimus | Asteraceae | Plantae | 1155244 |
Showing of synonyms
Undeca-2E,4E-diene-8,10-diynoic acid
(2E,4E)-undeca-2,4-dien-8,10-diynoic acid
SCHEMBL1353495
SCHEMBL1353499
TWZXVPOQDHOBII-XBLVEGMJSA-N
- Jakupovic J, Boeker R, et al. (1988). Highly oxygenated guaianolides from Otanthus maritimus. Phytochemistry,1988,27(4),1135-1140. [View]
No compound-protein relationship available.
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.31
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.12
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.32
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.87
- Plasma Protein Binding
- 49.88
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- 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
- 0.53
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 0.48
- Biodegradation
- Toxic
- Carcinogenesis
- Toxic
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- -0.23
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 3.37
- 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
- Toxic
- T. Pyriformis
- 5.71
- Rat (Acute)
- 2.89
- Rat (Chronic Oral)
- 2.04
- Fathead Minnow
- 4.05
- 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
- 301.18
- Hydration Free Energy
- -6.8
- Log(D) at pH=7.4
- -0.04
- Log(P)
- 2.74
- Log S
- -2.43
- Log(Vapor Pressure)
- -4.58
- Melting Point
- 123.23
- pKa Acid
- 4.91
- pKa Basic
- 2.53
No predicted protein targets found for this compound.