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2,7-dioxofagonene
- Family: Zygophyllaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Diterpene
| Canonical Smiles | OC[C@H]([C@@]1(C)CC[C@]2([C@H](C1)C(=O)C[C@]1([C@@H]2CC(=O)C=C1C)C)C)O |
|---|---|
| InChI | InChI=1S/C20H30O4/c1-12-7-13(22)8-16-19(3)6-5-18(2,17(24)11-21)9-14(19)15(23)10-20(12,16)4/h7,14,16-17,21,24H,5-6,8-11H2,1-4H3/t14-,16-,17-,18+,19+,20-/m1/s1 |
| InChIKey | KVWZPTGHOOZLNP-VWJUVAHCSA-N |
| Formula | C20H30O4 |
| HBA | 4 |
| HBD | 2 |
| MW | 334.46 |
| Rotatable Bonds | 2 |
| TPSA | 74.6 |
| LogP | 2.67 |
| Number Rings | 3 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 24 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.8 |
| Exact Mass | 334.21 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Fagonia glutinosa | Zygophyllaceae | Plantae | 291461 |
Showing of synonyms
2,7-dioxofagonene
- Abdel-Kader M, Omar A, et al. (1994). Erythroxan diterpenes from fagonia species. Phytochemistry,1994,36(6),1431-1433. [View]
Pubchem:
162995162
Zinc:
ZINC000238754118
No compound-protein relationship available.
SMILES: C1C(=O)C=CC(CC2=O)C1C(C23)CCCC3
Level: 0
Mol. Weight: 218.3 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.51
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.46
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.51
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.83
- Plasma Protein Binding
- 67.22
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- 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
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 12.28
- Organic Cation Transporter 2
- Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.17
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.16
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 4.66
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Toxic
- 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
- -0.84
- Rat (Acute)
- 2.42
- Rat (Chronic Oral)
- 1.87
- Fathead Minnow
- 3.92
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 419.61
- Hydration Free Energy
- -8.2
- Log(D) at pH=7.4
- 1.84
- Log(P)
- 1.14
- Log S
- -2.9
- Log(Vapor Pressure)
- -8.0
- Melting Point
- 191.04
- pKa Acid
- 7.94
- pKa Basic
- 3.7
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Soluble acetylcholine receptor | Q8WSF8 | Q8WSF8_APLCA | Aplysia californica | 3 | 0.7609 |