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3-oxo-alpha-costic acid
- Family: Plantae - Asteraceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Sesquiterpene
| Canonical Smiles | O=C1C=C[C@]2([C@H]([C@@H]1C)C[C@@H](CC2)C(=C)C(=O)O)C |
|---|---|
| InChI | InChI=1S/C15H20O3/c1-9(14(17)18)11-4-6-15(3)7-5-13(16)10(2)12(15)8-11/h5,7,10-12H,1,4,6,8H2,2-3H3,(H,17,18)/t10-,11+,12-,15-/m0/s1 |
| InChIKey | MWCJPBJNXWIDGU-OXIQGZBJSA-N |
| Formula | C15H20O3 |
| HBA | 2 |
| HBD | 1 |
| MW | 248.32 |
| Rotatable Bonds | 2 |
| TPSA | 54.37 |
| LogP | 2.82 |
| Number Rings | 2 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 18 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.6 |
| Exact Mass | 248.14 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Tarchonanthus camphoratus | Asteraceae | Plantae | 41650 |
Showing of synonyms
3-oxo-alpha-costic acid
- Hegazy MEF, Tawfik WA, et al. (2015). Sesquiterpene acid derivatives from Tarchonanthus camphoratus. Research Journal of Pharmaceutical, Biological and Chemical Sciences,2015,6(1),659-663. [View]
Pubchem:
162868995
Zinc:
ZINC000238750946
No compound-protein relationship available.
SMILES: C1=CC(=O)CC(C12)CCCC2
Level: 0
Mol. Weight: 248.32 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.64
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.500
- Human Oral Bioavailability 50%
- 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)
- 0.590
- Plasma Protein Binding
- 64.38
- 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
- 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
- 4.590
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.090
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.410
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 3.470
- 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
- 0.170
- Rat (Acute)
- 2.380
- Rat (Chronic Oral)
- 2.380
- Fathead Minnow
- 3.920
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 329.700
- Hydration Free Energy
- -7.300
- Log(D) at pH=7.4
- -0.030
- Log(P)
- 2.36
- Log S
- -2.9
- Log(Vapor Pressure)
- -5.75
- Melting Point
- 160.63
- pKa Acid
- 4.78
- pKa Basic
- 7.81
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| N-alpha-acetyltransferase 50 | Q9GZZ1 | NAA50_HUMAN | Homo sapiens | 3 | 0.7830 |
| N-alpha-acetyltransferase 50 | Q9GZZ1 | NAA50_HUMAN | Homo sapiens | 3 | 0.7830 |
| Deacetoxycephalosporin C synthase | P18548 | CEFE_STRCL | Streptomyces clavuligerus | 3 | 0.7360 |
| Deacetoxycephalosporin C synthase | P18548 | CEFE_STRCL | Streptomyces clavuligerus | 3 | 0.7360 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 3 | 0.7323 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 3 | 0.7323 |
| Adenylate cyclase type 5 | P30803 | ADCY5_CANLF | Canis lupus familiaris | 3 | 0.7198 |
| Adenylate cyclase type 5 | P30803 | ADCY5_CANLF | Canis lupus familiaris | 3 | 0.7198 |
| Avd protein | A7YYL1 | A7YYL1_XENTR | Xenopus tropicalis | 3 | 0.7156 |
| Avd protein | A7YYL1 | A7YYL1_XENTR | Xenopus tropicalis | 3 | 0.7156 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 2 | 0.7144 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 2 | 0.7144 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 3 | 0.7032 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 3 | 0.7032 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 3 | 0.7027 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 3 | 0.7027 |