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Trihydroxy-octadecAdienoic acid
- Family: Plantae - Arecaceae
- Kingdom: Plantae
- Class: Fatty Acid
| Canonical Smiles | CCCCCCCCCCCCC/C=C(/C(=C(/C(=O)O)\O)/O)\O |
|---|---|
| InChI | InChI=1S/C18H32O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(19)16(20)17(21)18(22)23/h14,19-21H,2-13H2,1H3,(H,22,23)/b15-14-,17-16+ |
| InChIKey | MSNYTOLPUJKHQD-PEMGLXIVSA-N |
| Formula | C18H32O5 |
| HBA | 4 |
| HBD | 4 |
| MW | 328.45 |
| Rotatable Bonds | 14 |
| TPSA | 97.99 |
| LogP | 5.54 |
| 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 | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Syagrus romanzoffiana | Arecaceae | Plantae | 290277 |
Showing of synonyms
Trihydroxy-octadecAdienoic acid
SCHEMBL2228453
Pubchem:
87356454
No compound-protein relationship available.
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.76
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -2.72
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -4.7
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.12
- Plasma Protein Binding
- 50.69
- 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
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 1.65
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- -0.8
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.64
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.8
- 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
- 9.05
- Rat (Acute)
- 1.98
- Rat (Chronic Oral)
- 3.54
- Fathead Minnow
- 3.32
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 334.32
- Hydration Free Energy
- -7.54
- Log(D) at pH=7.4
- 2.11
- Log(P)
- 5.45
- Log S
- -3.58
- Log(Vapor Pressure)
- -12.13
- Melting Point
- 103.93
- pKa Acid
- 1.64
- pKa Basic
- 6.08
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Chorismate mutase AroH | P19080 | AROH_BACSU | Bacillus subtilis | 3 | 0.8887 |
| nebramycin 5' synthase | Q70IY1 | TOBZ_STRSD | Streptoalloteichus tenebrarius | 3 | 0.8868 |
| thiamine diphosphokinase | Q82ZE3 | Q82ZE3_ENTFA | Enterococcus faecalis | 3 | 0.8781 |
| Glucosidase II subunit alpha | Q9STC1 | Q9STC1_GRALE | Gracilariopsis lemaneiformis | 3 | 0.8746 |
| Solanesyl diphosphate synthase 3, chloroplastic/mitochondrial | Q5HZ00 | SPS3_ARATH | Arabidopsis thaliana | 3 | 0.8647 |
| Macrophage metalloelastase | P39900 | MMP12_HUMAN | Homo sapiens | 3 | 0.8533 |
| Pantothenate synthetase | P9WIL5 | PANC_MYCTU | Mycobacterium tuberculosis | 3 | 0.8456 |
| Di-or tripeptide:H+ symporter | Q5M4H8 | Q5M4H8_STRT2 | Streptococcus thermophilus | 4 | 0.8443 |
| 2-dehydro-3-deoxyphosphooctonate aldolase | P0A715 | KDSA_ECOLI | Escherichia coli | 3 | 0.8375 |
| Farnesyl pyrophosphate synthase | P14324 | FPPS_HUMAN | Homo sapiens | 3 | 0.8305 |
| Ornithine transcarbamylase, mitochondrial | P00480 | OTC_HUMAN | Homo sapiens | 3 | 0.8071 |
| Actin, alpha skeletal muscle | P68135 | ACTS_RABIT | Oryctolagus cuniculus | 3 | 0.7904 |
| N-acetylglutamate synthase, mitochondrial | Q8N159 | NAGS_HUMAN | Homo sapiens | 3 | 0.7859 |
| N-acyl homoserine lactonase AiiA | P0CJ63 | AHLLA_BACTK | Bacillus thuringiensis subsp. kurstaki | 3 | 0.7829 |
| Xylose isomerase | P12070 | XYLA_ARTS7 | Arthrobacter sp | 3 | 0.7518 |
| Aspartate carbamoyltransferase catalytic subunit | P05654 | PYRB_BACSU | Bacillus subtilis | 3 | 0.7494 |
| N-acylamino acid racemase | Q9RYA6 | Q9RYA6_DEIRA | Deinococcus radiodurans | 3 | 0.7324 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase | P13702 | MVAA_PSEMV | Pseudomonas mevalonii | 3 | 0.7074 |
| Vitamin D-binding protein | P02774 | VTDB_HUMAN | Homo sapiens | 2 | 0.7039 |
| Ficolin-2 | Q15485 | FCN2_HUMAN | Homo sapiens | 3 | 0.7039 |