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9,10-dihydroxyoctadecanedioic acid
- Family: Plantae - Fagaceae
- Kingdom: Plantae
-
Class: Fatty Acid
- Subclass: Alpha,Omega-Dicarboxylic Fatty Acid
| Canonical Smiles | OC(C(CCCCCCCC(=O)O)O)CCCCCCCC(=O)O |
|---|---|
| InChI | InChI=1S/C18H34O6/c19-15(11-7-3-1-5-9-13-17(21)22)16(20)12-8-4-2-6-10-14-18(23)24/h15-16,19-20H,1-14H2,(H,21,22)(H,23,24) |
| InChIKey | NQBSWIGTUPEPIH-UHFFFAOYSA-N |
| Formula | C18H34O6 |
| HBA | 4 |
| HBD | 4 |
| MW | 346.46 |
| Rotatable Bonds | 17 |
| TPSA | 115.06 |
| LogP | 3.34 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 24 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.89 |
| Exact Mass | 346.24 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Quercus suber | Fagaceae | Plantae | 58331 |
Showing of synonyms
9,10-dihydroxyoctadecanedioic acid
Floionic acid
9,10-Octadecanedioldioic acid
137-21-3
9,10-dihydroxy-Octadecanedioic acid
NSC39027
Octadecanedioic acid, 9,10-dihydroxy-
9,18-dioic acid
NSC 39027
SCHEMBL8211054
DTXSID30929654
CHEBI:187765
NQBSWIGTUPEPIH-UHFFFAOYSA-N
Octadecanedioic acid,10-dihydroxy-
9,10-dihydroxyocta-decanedioic acid
LMFA01170030
NSC-39027
9, 10-Dihydroxyoctadecane-1,18-dioic acid
No compound-protein relationship available.
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.74
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -5.09
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -4.2
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.86
- Plasma Protein Binding
- 9.62
- 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
- -0.62
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- -1.97
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- -0.17
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 3.52
- 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
- 4.3
- Rat (Acute)
- 1.1
- Rat (Chronic Oral)
- 2.9
- Fathead Minnow
- 4.04
- 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
- 454.23
- Hydration Free Energy
- -5.92
- Log(D) at pH=7.4
- -1.27
- Log(P)
- 2.95
- Log S
- -2.41
- Log(Vapor Pressure)
- -10.21
- Melting Point
- 95.08
- pKa Acid
- 4.6
- pKa Basic
- 7.37
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Probable nicotinate-nucleotide adenylyltransferase | Q9HX21 | NADD_PSEAE | Pseudomonas aeruginosa | 3 | 0.9436 |
| 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase | B1MKD5 | B1MKD5_MYCA9 | Mycobacteroides abscessus | 3 | 0.9426 |
| Glycogen synthase kinase-3 beta | P49841 | GSK3B_HUMAN | Homo sapiens | 3 | 0.9291 |
| 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase | B1MKD5 | B1MKD5_MYCA9 | Mycobacteroides abscessus | 3 | 0.9240 |
| Macrophage metalloelastase | P39900 | MMP12_HUMAN | Homo sapiens | 3 | 0.8721 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 3 | 0.8564 |
| Shikimate dehydrogenase (NADP(+)) | P56119 | AROE_HELPY | Helicobacter pylori | 3 | 0.8527 |
| Lysozyme C II | P11941 | LYSC2_ONCMY | Oncorhynchus mykiss | 3 | 0.8411 |
| Transcriptional regulator URE2 | P23202 | URE2_YEAST | Saccharomyces cerevisiae | 3 | 0.8368 |
| Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha | Q04631 | FNTA_RAT | Rattus norvegicus | 3 | 0.8285 |
| Putative choline kinase | Q5CUP2 | Q5CUP2_CRYPI | Cryptosporidium parvum | 3 | 0.8261 |
| 1,4-alpha-glucan branching enzyme GlgB | A7ZSW5 | GLGB_ECO24 | Escherichia coli O139:H28 | 3 | 0.7858 |
| Predicted acetyltransferase | Q97ML2 | Q97ML2_CLOAB | Clostridium acetobutylicum | 3 | 0.7843 |
| Aspartate carbamoyltransferase catalytic subunit | P05654 | PYRB_BACSU | Bacillus subtilis | 3 | 0.7804 |
| Thymidylate synthase | P00469 | TYSY_LACCA | Lacticaseibacillus casei | 3 | 0.7772 |
| N-acylamino acid racemase | Q9RYA6 | Q9RYA6_DEIRA | Deinococcus radiodurans | 3 | 0.7754 |
| Glycogen phosphorylase, muscle form | P00489 | PYGM_RABIT | Oryctolagus cuniculus | 3 | 0.7750 |
| N-acyl homoserine lactonase AiiA | P0CJ63 | AHLLA_BACTK | Bacillus thuringiensis subsp. kurstaki | 3 | 0.7570 |
| Lactose operon repressor | P03023 | LACI_ECOLI | Escherichia coli | 3 | 0.7563 |
| Probable phosphoketolase | D6PAH1 | D6PAH1_BIFBR | Bifidobacterium breve | 4 | 0.7514 |
| Glyoxylate carboligase | P0AEP7 | GCL_ECOLI | Escherichia coli | 3 | 0.7461 |
| Suppressor of disruption of TFIIS | P53078 | SDT1_YEAST | Saccharomyces cerevisiae | 3 | 0.7440 |
| Triosephosphate isomerase | P00942 | TPIS_YEAST | Saccharomyces cerevisiae | 3 | 0.7393 |
| Avidin-related protein 4/5 | P56734 | AVR4_CHICK | Gallus gallus | 3 | 0.7341 |
| Glycogenin-1 | P46976 | GLYG_HUMAN | Homo sapiens | 3 | 0.7114 |
| Pantothenate synthetase | P9WIL5 | PANC_MYCTU | Mycobacterium tuberculosis | 3 | 0.7113 |