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Trihydroxyoctadecadienoic acid
- Family: Plantae - Apiaceae
- Kingdom: Plantae
- Class: Fatty Acid
| Canonical Smiles | OC(=O)C=CC=CCCCCCCCCCCCCC(O)(O)O |
|---|---|
| InChI | InChI=1S/C18H32O5/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21,22)23/h9,11,13,15,21-23H,1-8,10,12,14,16H2,(H,19,20) |
| InChIKey | KDQJBQGFINTVOJ-UHFFFAOYSA-N |
| Formula | C18H32O5 |
| HBA | 4 |
| HBD | 4 |
| MW | 328.45 |
| Rotatable Bonds | 15 |
| TPSA | 97.99 |
| LogP | 3.5 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 23 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.72 |
| Exact Mass | 328.22 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Ammoides atlantica | Apiaceae | Plantae | 386050 |
Showing of synonyms
Trihydroxyoctadecadienoic acid
Pubchem:
129730334
No compound-protein relationship available.
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.45
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.01
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.35
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 1.52
- Plasma Protein Binding
- 16.0
- 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
- Non-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
- -2.14
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- -1.22
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.98
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 3.24
- 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
- -1.4
- Rat (Acute)
- 1.69
- Rat (Chronic Oral)
- 2.9
- Fathead Minnow
- 3.97
- 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
- 417.31
- Hydration Free Energy
- -9.05
- Log(D) at pH=7.4
- 0.81
- Log(P)
- 4.37
- Log S
- -2.91
- Log(Vapor Pressure)
- -9.67
- Melting Point
- 115.68
- pKa Acid
- 6.08
- pKa Basic
- 7.12
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Suppressor of disruption of TFIIS | P53078 | SDT1_YEAST | Saccharomyces cerevisiae | 3 | 0.8555 |
| Transcriptional regulator URE2 | P23202 | URE2_YEAST | Saccharomyces cerevisiae | 3 | 0.8523 |
| Glycogen synthase kinase-3 beta | P49841 | GSK3B_HUMAN | Homo sapiens | 3 | 0.8392 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 3 | 0.7651 |
| 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase | B1MKD5 | B1MKD5_MYCA9 | Mycobacteroides abscessus | 3 | 0.7437 |
| 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase | B1MKD5 | B1MKD5_MYCA9 | Mycobacteroides abscessus | 3 | 0.7068 |