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2-oxocandesalvone
- Family: Plantae - Lamiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Diterpene
| Canonical Smiles | O=C1C[C@@]2(C)[C@H](C(=C1C)C)CC(=O)c1c2c(O)c(O)c(c1O)C(C)C |
|---|---|
| InChI | InChI=1S/C20H24O5/c1-8(2)14-17(23)15-12(21)6-11-9(3)10(4)13(22)7-20(11,5)16(15)19(25)18(14)24/h8,11,23-25H,6-7H2,1-5H3/t11-,20-/m0/s1 |
| InChIKey | FVFPCMASNHOLDW-YBTHPKLGSA-N |
| Formula | C20H24O5 |
| HBA | 5 |
| HBD | 3 |
| MW | 344.41 |
| Rotatable Bonds | 1 |
| TPSA | 94.83 |
| LogP | 3.7 |
| Number Rings | 3 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 25 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.5 |
| Exact Mass | 344.16 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Salvia multicaulis | Lamiaceae | Plantae | 1685714 |
Showing of synonyms
2-oxocandesalvone
No compound-protein relationship available.
SMILES: c1cccc(c12)C3C(CC2=O)C=CC(=O)C3
Level: 0
Mol. Weight: 344.41 g/mol
Anti-inflammatory
Anticancer
Antimicrobial
Antioxidant
Antiviral
Absorption
- Caco-2 (logPapp)
- -5.07
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.820
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.85
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.740
- Plasma Protein Binding
- 87.98
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Inhibitor
- CYP 1A2 Substrate
- Substrate
- CYP 2C19 Inhibitor
- Inhibitor
- CYP 2C19 Substrate
- 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
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 12.670
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.400
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.030
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.820
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- 2.430
- Rat (Acute)
- 2.670
- Rat (Chronic Oral)
- 2.930
- Fathead Minnow
- 4.190
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 427.520
- Hydration Free Energy
- -8.460
- Log(D) at pH=7.4
- 2.070
- Log(P)
- 2.8
- Log S
- -4.68
- Log(Vapor Pressure)
- -7.41
- Melting Point
- 189.15
- pKa Acid
- 6.77
- pKa Basic
- 4.83
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Fatty acid-binding protein, liver | P80226 | FABPL_CHICK | Gallus gallus | 3 | 0.8307 |
| Corticosteroid-binding globulin | P08185 | CBG_HUMAN | Homo sapiens | 3 | 0.7682 |
| HTH-type transcriptional repressor PurR | P0ACP7 | PURR_ECOLI | Escherichia coli | 3 | 0.7671 |
| Tetracycline repressor protein class D | P0ACT4 | TETR4_ECOLX | Escherichia coli | 3 | 0.7467 |
| Nitric oxide synthase oxygenase | O34453 | NOSO_BACSU | Bacillus subtilis | 4 | 0.7457 |
| DNA polymerase III subunit epsilon | P03007 | DPO3E_ECOLI | Escherichia coli | 3 | 0.7354 |