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Augustamine
- Family: Plantae - Amaryllidaceae
- Kingdom: Plantae
- Class: Alkaloid
| Canonical Smiles | CN1CCC23C1CCC4C2OC(O4)C5=CC6=C(C=C35)OCO6 |
|---|---|
| InChI | InChI=1S/C17H19NO4/c1-18-5-4-17-10-7-13-12(19-8-20-13)6-9(10)16-21-11(15(17)22-16)2-3-14(17)18/h6-7,11,14-16H,2-5,8H2,1H3 |
| InChIKey | CBTLTHNUFAXDBE-UHFFFAOYSA-N |
| Formula | C17H19NO4 |
| HBA | 5 |
| HBD | 0 |
| MW | 301.34 |
| Rotatable Bonds | 0 |
| TPSA | 40.16 |
| LogP | 1.95 |
| Number Rings | 6 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 22 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.65 |
| Exact Mass | 301.13 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Crinum augustum | Amaryllidaceae | Plantae | 16055 |
Showing of synonyms
Augustamine
- Ali AA, Hambloch H and Frahm AW. (1982). Relative configuration of the alkaloid augustamine. Phytochemistry,1982,22(1),283-287. [View]
No compound-protein relationship available.
SMILES: O1COc(c2)c1cc3c2C(O4)OC(C4C356)CCC5NCC6
Level: 0
Mol. Weight: 301.34 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.79
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.74
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.31
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.55
- Plasma Protein Binding
- 2.0
- 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
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Inhibitor
- CYP 2D6 Substrate
- Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 20.17
- Organic Cation Transporter 2
- Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 1.95
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -1.13
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 6.1
- Micronucleos
- Toxic
- 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
- 2.24
- Rat (Acute)
- 2.46
- Rat (Chronic Oral)
- 0.89
- Fathead Minnow
- 3.96
- 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
- 369.27
- Hydration Free Energy
- -6.13
- Log(D) at pH=7.4
- 2.02
- Log(P)
- 1.66
- Log S
- -2.72
- Log(Vapor Pressure)
- -8.37
- Melting Point
- 113.22
- pKa Acid
- 9.95
- pKa Basic
- 7.87
No predicted protein targets found for this compound.