Select a section from the left sidebar
13-alpha-hydroxymultiflorine
- Family: Plantae - Leguminosae/Fabaceae
- Kingdom: Plantae
-
Class: Alkaloid
- Subclass: Quinolizidine Alkaloid
| Canonical Smiles | O[C@H]1CCN2[C@@H](C1)[C@H]1C[C@@H](C2)[C@@H]2N(C1)C=CC(=O)C2 |
|---|---|
| InChI | InChI=1S/C15H22N2O2/c18-12-1-3-16-8-10-5-11(14(16)6-12)9-17-4-2-13(19)7-15(10)17/h1,3,10-11,13-15,19H,2,4-9H2/t10-,11-,13-,14+,15-/m0/s1 |
| InChIKey | WADQXAAHRPKPQW-RCZQDCHWSA-N |
| Formula | C15H22N2O2 |
| HBA | 4 |
| HBD | 1 |
| MW | 262.35 |
| Rotatable Bonds | 0 |
| TPSA | 43.78 |
| LogP | 0.62 |
| Number Rings | 4 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 19 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.8 |
| Exact Mass | 262.17 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Lupinus atlanticus | Leguminosae/Fabaceae | Plantae | 53218 |
| 2 | Lupinus digitatus | Leguminosae/Fabaceae | Plantae | 53225 |
| 3 | Lupinus palaestinus | Leguminosae/Fabaceae | Plantae | 61117 |
| 4 | Lupinus pilosus | Leguminosae/Fabaceae | Plantae | 53237 |
| 5 | Lupinus tassilicus | Leguminosae/Fabaceae | Plantae | 925616 |
Showing of synonyms
13-alpha-hydroxymultiflorine
InChI=1/C15H22N2O2/c18-12-1-3-16-8-10-5-11(14(16)6-12)9-17-4-2-13(19)7-15(10)17/h1,3,10-11,13-15,19H,2,4-9H2/t10?,11?,13-,14-,15-/m0/s
- Ainouche A, Greinwald R, et al. (1996). Seed Alkaloid Composition of Lupinus tassilicus Maire (Fabaceae: Genisteae) and Comparison with its Related Rough Seeded Lupin Species. Biochemical Systematics and Ecology, 1996, 24(5), 405-414. [View]
No compound-protein relationship available.
SMILES: C1C(=O)C=CN(C1C23)CC(C2)C4N(C3)CCCC4
Level: 0
Mol. Weight: 262.35 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.26
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -5.01
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.36
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.25
- Plasma Protein Binding
- 32.94
- 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
- Non-Inhibitor
- CYP 2D6 Substrate
- Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 13.09
- Organic Cation Transporter 2
- Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Toxic
- Bioconcentration Factor
- -2.02
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.2
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 3.41
- 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
- 0.19
- Rat (Acute)
- 2.52
- Rat (Chronic Oral)
- 1.4
- Fathead Minnow
- 3.44
- 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
- 390.53
- Hydration Free Energy
- -6.78
- Log(D) at pH=7.4
- -0.73
- Log(P)
- -0.47
- Log S
- -1.07
- Log(Vapor Pressure)
- -8.0
- Melting Point
- 150.85
- pKa Acid
- 9.13
- pKa Basic
- 9.03