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Callecdysterol A
- Family: Plantae - Commelinaceae
- Kingdom: Plantae
- Class: Steriod
| Canonical Smiles | O[C@H]1C[C@@]2(C)C(C[C@H]1O)C(=O)C=C1C2[C@H](O)C[C@]2([C@@]1(O)CC[C@@H]2O)C |
|---|---|
| InChI | InChI=1S/C19H28O6/c1-17-7-13(22)12(21)5-9(17)11(20)6-10-16(17)14(23)8-18(2)15(24)3-4-19(10,18)25/h6,9,12-16,21-25H,3-5,7-8H2,1-2H3/t9?,12-,13+,14-,15+,16?,17+,18-,19-/m1/s1 |
| InChIKey | CYGYYGTWJRXVQY-WLUGGEHASA-N |
| Formula | C19H28O6 |
| HBA | 6 |
| HBD | 5 |
| MW | 352.43 |
| Rotatable Bonds | 0 |
| TPSA | 118.22 |
| LogP | -0.09 |
| Number Rings | 4 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 25 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.84 |
| Exact Mass | 352.19 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Callisia fragrans | Commelinaceae | Plantae | 428217 |
Showing of synonyms
Callecdysterol A
No compound-protein relationship available.
SMILES: C1CCC(C12)CCC3C2=CC(=O)C4C3CCCC4
Level: 0
Mol. Weight: 352.43 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.99
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.96
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -1.55
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.58
- Plasma Protein Binding
- 46.67
- 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
- 1.5
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -2.57
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.27
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 3.52
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Toxic
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -4.98
- Rat (Acute)
- 3.6
- Rat (Chronic Oral)
- 2.56
- Fathead Minnow
- 3.31
- 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
- 468.79
- Hydration Free Energy
- -12.53
- Log(D) at pH=7.4
- 0.42
- Log(P)
- -0.54
- Log S
- -1.99
- Log(Vapor Pressure)
- -10.18
- Melting Point
- 196.86
- pKa Acid
- 6.82
- pKa Basic
- 6.76
No predicted protein targets found for this compound.