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Isopropyl-9,12-octadecadienoate
- Family: Plantae - Acanthaceae
- Kingdom: Plantae
- Class: Fatty Acid
| Canonical Smiles | CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(C)C |
|---|---|
| InChI | InChI=1S/C21H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20(2)3/h8-9,11-12,20H,4-7,10,13-19H2,1-3H3/b9-8-,12-11- |
| InChIKey | XEIOPEQGDSYOIH-MURFETPASA-N |
| Formula | C21H38O2 |
| HBA | 2 |
| HBD | 0 |
| MW | 322.53 |
| Rotatable Bonds | 15 |
| TPSA | 26.3 |
| LogP | 6.75 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 23 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.76 |
| Exact Mass | 322.29 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Eremomastax speciosa | Acanthaceae | Plantae | 37794 |
Showing of synonyms
Isopropyl-9,12-octadecadienoate
Isopropyl linoleate
22882-95-7
Ceraphyl IPL
Isopropyl linolate
Linoleic acid, isopropyl ester
1-Methylethyl-9,12-octadecadienoate
9,12-Octadecadienoic acid (Z,Z)-, 1-methylethyl ester
UNII-4MW1E9AT4H
EINECS 245-289-6
4MW1E9AT4H
BRN 1880297
NIKKOL VF-IP
9,12-Octadecadienoic acid, 1-methylethyl ester
AEC ISOPROPYL LINOLEATE
9,12-OCTADECADIENOIC ACID (9Z,12Z)-, 1-METHYLETHYL ESTER 9,12-OCTADECADIENOIC ACID (9Z,12Z)-, 1-METHYLETHYL ESTER
ISOPROPYL LINOLEATE [INCI]
245-289-6
Xeiopeqgdsyoih-murfetpasa-n
Linoleic Acid Isopropyl Ester
ISOPROPYLLINOLEATE
Isopropyl (9Z,12Z)-octadeca-9,12-dienoate
Propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate
SCHEMBL43113
60% GC
MFCD00053809
HY-W127420
CS-0185654
L0139
NS00013787
Isopropyl (9Z,12Z)-9,12-octadecadienoate #
Q27260149
- Eve MO, Alfred TN, et al. (2020). Chemical constituents of Erememostax speciosa (HOCHST.) cufod leaves and its cytotoxic potential on NIH-3T3 cells. Bulletin of the Chemical Society of Ethiopia,2020,34(3),634-640. [View]
No compound-protein relationship available.
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.81
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.84
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.48
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.17
- Plasma Protein Binding
- 43.29
- 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
- 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
- 3.44
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 1.98
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.77
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 5.75
- 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
- 3.17
- Rat (Acute)
- 1.59
- Rat (Chronic Oral)
- 2.41
- Fathead Minnow
- 4.64
- 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
- 351.56
- Hydration Free Energy
- -0.97
- Log(D) at pH=7.4
- 5.27
- Log(P)
- 7.73
- Log S
- -5.87
- Log(Vapor Pressure)
- -4.95
- Melting Point
- -55.33
- pKa Acid
- 11.1
- pKa Basic
- 5.46
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| ADP-ribosylation factor 1 | P84077 | ARF1_HUMAN | Homo sapiens | 2 | 0.8783 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 2 | 0.7782 |
| Peridinin-chlorophyll a protein, high-salt form | O76183 | O76183_AMPCA | Amphidinium carterae | 2 | 0.7758 |
| Sodium-dependent dopamine transporter | Q7K4Y6 | DAT_DROME | Drosophila melanogaster | 2 | 0.7723 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7681 |
| ADP-ribosylation factor 1 | P84080 | ARF1_BOVIN | Bos taurus | 2 | 0.7633 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 2 | 0.7612 |
| Trichothecene 15-O-acetyltransferase TRI3 | Q9C1B7 | TRI3_FUSSP | Fusarium sporotrichioides | 2 | 0.7495 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 2 | 0.7494 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7489 |
| Beta-1 adrenergic receptor | P07700 | ADRB1_MELGA | Meleagris gallopavo | 2 | 0.7482 |
| Chorismate mutase AroH | P19080 | AROH_BACSU | Bacillus subtilis | 2 | 0.7444 |
| Liver carboxylesterase 1 | P23141 | EST1_HUMAN | Homo sapiens | 2 | 0.7440 |
| Sex hormone-binding globulin | P04278 | SHBG_HUMAN | Homo sapiens | 2 | 0.7406 |
| Alpha-ketoglutarate-dependent dioxygenase FTO | Q9C0B1 | FTO_HUMAN | Homo sapiens | 2 | 0.7391 |
| Sodium/potassium-transporting ATPase subunit alpha | Q4H132 | Q4H132_SQUAC | Squalus acanthias | 2 | 0.7387 |
| 11-beta-hydroxysteroid dehydrogenase 1 | P28845 | DHI1_HUMAN | Homo sapiens | 2 | 0.7370 |
| Beta-1 adrenergic receptor | P07700 | ADRB1_MELGA | Meleagris gallopavo | 2 | 0.7338 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7296 |
| Retinoic acid receptor RXR-alpha | P19793 | RXRA_HUMAN | Homo sapiens | 2 | 0.7290 |
| Avidin | P02701 | AVID_CHICK | Gallus gallus | 2 | 0.7287 |
| TamL | D3Y1I2 | D3Y1I2_9ACTN | Streptomyces sp. 307-9 | 2 | 0.7286 |
| Muconolactone Delta-isomerase | Q8G9L0 | Q8G9L0_RHOOP | Rhodococcus opacus | 2 | 0.7252 |
| 3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase | P19992 | HSD_STREX | Streptomyces exfoliatus | 2 | 0.7232 |
| Cellular retinoic acid-binding protein 2 | P29373 | RABP2_HUMAN | Homo sapiens | 2 | 0.7212 |
| Cytochrome P450 | Q93H81 | Q93H81_STRAX | Streptomyces avermitilis | 2 | 0.7206 |
| Deacetoxycephalosporin C synthase | P18548 | CEFE_STRCL | Streptomyces clavuligerus | 2 | 0.7193 |
| Transcriptional activator, LuxR/UhpA family of regulators | Q7NQP7 | Q7NQP7_CHRVO | Chromobacterium violaceum | 2 | 0.7138 |
| Alanine aminotransferase | Q9P9M8 | Q9P9M8_9EURY | Pyrococcus furiosus | 2 | 0.7121 |
| thiamine diphosphokinase | Q82ZE3 | Q82ZE3_ENTFA | Enterococcus faecalis | 2 | 0.7111 |
| Pyrrolysine--tRNA ligase | Q8PWY1 | PYLS_METMA | Methanosarcina mazei | 2 | 0.7075 |
| 2-aminohexano-6-lactam racemase | Q7M181 | ACLR_ACHOB | Achromobacter obae | 2 | 0.7049 |
| Transcriptional activator, LuxR/UhpA family of regulators | Q7NQP7 | Q7NQP7_CHRVO | Chromobacterium violaceum | 2 | 0.7045 |