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Cossonine
- Family: Plantae - Ranunculaceae
- Kingdom: Plantae
-
Class: Alkaloid
- Subclass: Diterpernoid Alkaloid
| Canonical Smiles | C=C1[C@H]2C[C@H]3[C@@]4([C@@H]1O)[C@@H](C2)[C@]12[C@@H]3N3[C@@H]([C@@H]4O)[C@@H]2[C@@](C3)(CC[C@H]1O)C |
|---|---|
| InChI | InChI=1S/C20H27NO3/c1-8-9-5-10-15-20-11(6-9)19(10,16(8)23)17(24)13-14(20)18(2,7-21(13)15)4-3-12(20)22/h9-17,22-24H,1,3-7H2,2H3/t9-,10+,11+,12+,13+,14+,15+,16+,17-,18+,19-,20-/m0/s1 |
| InChIKey | UINWMICHSUQODN-PTLUAGCVSA-N |
| Formula | C20H27NO3 |
| HBA | 4 |
| HBD | 3 |
| MW | 329.44 |
| Rotatable Bonds | 0 |
| TPSA | 63.93 |
| LogP | 0.76 |
| Number Rings | 9 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 24 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.9 |
| Exact Mass | 329.2 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Delphinium cossonianum | Ranunculaceae | Plantae | 984875 |
Showing of synonyms
Cossonine
- De La Fuente G, Gavin JA, et al. (1993). Three diterpenoid alkaloids from delphinium cossonianum. Phytochemistry,1993,34(2),553-558. [View]
No compound-protein relationship available.
SMILES: C=C(C1)C(C2)CC3C1(CC45)C2C6N5CC(C4C367)CCC7
Level: 0
Mol. Weight: 329.44 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.02
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.95
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -1.17
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.33
- Plasma Protein Binding
- 60.78
- 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
- 5.68
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -3.19
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.96
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 6.17
- 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
- -2.69
- Rat (Acute)
- 3.52
- Rat (Chronic Oral)
- 2.5
- Fathead Minnow
- 3.46
- 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
- 408.1
- Hydration Free Energy
- -5.93
- Log(D) at pH=7.4
- 0.73
- Log(P)
- 0.87
- Log S
- -2.63
- Log(Vapor Pressure)
- -10.75
- Melting Point
- 203.3
- pKa Acid
- 7.23
- pKa Basic
- 8.66