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16-O-acetylfagonone
- Family: Plantae - Zygophyllaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Diterpene
| Canonical Smiles | O=CC1(C=O)C[C@]2(C)C(=CCC[C@@H]2[C@@]2([C@@H]1C[C@](C)(CC2)[C@@H](COC(=O)C)O)C)C |
|---|---|
| InChI | InChI=1S/C24H36O5/c1-16-7-6-8-18-22(4)10-9-21(3,20(28)12-29-17(2)27)11-19(22)24(14-25,15-26)13-23(16,18)5/h7,14-15,18-20,28H,6,8-13H2,1-5H3/t18-,19+,20-,21+,22-,23-/m1/s1 |
| InChIKey | CVUHRBMXMUETKP-PYYGYTMVSA-N |
| Formula | C24H36O5 |
| HBA | 5 |
| HBD | 1 |
| MW | 404.55 |
| Rotatable Bonds | 5 |
| TPSA | 80.67 |
| LogP | 3.87 |
| Number Rings | 3 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.79 |
| Exact Mass | 404.26 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Fagonia glutinosa | Zygophyllaceae | Plantae | 291461 |
Showing of synonyms
16-O-acetylfagonone
- Abdel-Kader M, Omar A, et al. (1994). Erythroxan diterpenes from fagonia species. Phytochemistry,1994,36(6),1431-1433. [View]
No compound-protein relationship available.
SMILES: C1=CCCC(C12)C3C(CC2)CCCC3
Level: 0
Mol. Weight: 404.55 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.92
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.57
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.24
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.21
- Plasma Protein Binding
- 58.43
- 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
- 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
- Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 9.25
- Organic Cation Transporter 2
- Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.34
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.28
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 7.1
- 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
- -10.29
- Rat (Acute)
- 5.22
- Rat (Chronic Oral)
- 1.36
- Fathead Minnow
- 3.92
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 405.97
- Hydration Free Energy
- -4.23
- Log(D) at pH=7.4
- 4.11
- Log(P)
- 3.9
- Log S
- -4.72
- Log(Vapor Pressure)
- -7.5
- Melting Point
- 163.19
- pKa Acid
- 7.07
- pKa Basic
- 4.44
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Methylketone synthase I | E0YCS2 | E0YCS2_SOLHA | Solanum habrochaites | 3 | 0.7836 |
| Corticosteroid-binding globulin | P08185 | CBG_HUMAN | Homo sapiens | 3 | 0.7023 |
| Soluble acetylcholine receptor | Q8WSF8 | Q8WSF8_APLCA | Aplysia californica | 3 | 0.7014 |