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15-hydroxy phaseic acid
- Family: Plantae - Podocarpaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Monoterpene
| Canonical Smiles | OC/C(=C/C(=O)O)/C=C/[C@]1(O)[C@@]2(C)CO[C@]1(C)C[C@H](C2)O |
|---|---|
| InChI | InChI=1S/C15H22O6/c1-13-6-11(17)7-14(2,21-9-13)15(13,20)4-3-10(8-16)5-12(18)19/h3-5,11,16-17,20H,6-9H2,1-2H3,(H,18,19)/b4-3+,10-5+/t11-,13+,14+,15-/m0/s1 |
| InChIKey | QSCMPSUQFISAFO-MPZSNWSYSA-N |
| Formula | C15H22O6 |
| HBA | 5 |
| HBD | 4 |
| MW | 298.33 |
| Rotatable Bonds | 4 |
| TPSA | 107.22 |
| LogP | 0.23 |
| Number Rings | 2 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 21 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.67 |
| Exact Mass | 298.14 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Podocarpus gracilior | Podocarpaceae | Plantae | 165205 |
Showing of synonyms
15-hydroxy phaseic acid
- Faiella L, Temraz A, et al. (2012). Terpenoids from the leaves of Podocarpus gracilior. Phytochemistry Letters,2012,5(2),297-300. [View]
No compound-protein relationship available.
SMILES: C12CC(OC1)CCC2
Level: 0
Mol. Weight: 298.33 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.43
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -5.100
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.65
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.290
- Plasma Protein Binding
- 56.12
- 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
- 3.890
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.600
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -1.530
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 3.230
- 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
- 1.560
- Rat (Acute)
- 1.860
- Rat (Chronic Oral)
- 2.350
- Fathead Minnow
- 3.990
- 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
- 377.540
- Hydration Free Energy
- -12.870
- Log(D) at pH=7.4
- -1.630
- Log(P)
- -0.22
- Log S
- -1.86
- Log(Vapor Pressure)
- -9.36
- Melting Point
- 162.04
- pKa Acid
- 4.08
- pKa Basic
- 6.61