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Leroyine
- Family: Plantae - Ranunculaceae
- Kingdom: Plantae
-
Class: Alkaloid
- Subclass: Norditerpenoid Alkaloid
| Canonical Smiles | CO[C@@H]1C[C@@]2(O)[C@H]3[C@H]([C@@H]1C[C@H]3[C@@]13[C@H]4[C@]2(O)C[C@@H]1[C@@](CN4CC)(C)CC[C@@H]3O)O |
|---|---|
| InChI | InChI=1S/C22H35NO5/c1-4-23-10-19(2)6-5-15(24)22-12-7-11-13(28-3)8-20(26,16(12)17(11)25)21(27,18(22)23)9-14(19)22/h11-18,24-27H,4-10H2,1-3H3/t11-,12-,13-,14-,15+,16-,17+,18-,19+,20-,21-,22-/m1/s1 |
| InChIKey | XBAVRWWMTJPXJW-RICCOQTBSA-N |
| Formula | C22H35NO5 |
| HBA | 6 |
| HBD | 4 |
| MW | 393.52 |
| Rotatable Bonds | 2 |
| TPSA | 93.39 |
| LogP | 0.37 |
| Number Rings | 6 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 28 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 393.25 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Delphinium leroyi | Ranunculaceae | Plantae | 1127171 |
Showing of synonyms
Leroyine
Pubchem:
101631697
No compound-protein relationship available.
SMILES: C1C(C2)CCC(C2C1C345)C6C3NCC(C4C6)CCC5
Level: 0
Mol. Weight: 393.52 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.15
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -5.450
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -0.81
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.380
- Plasma Protein Binding
- 59.48
- 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
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 3.510
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -2.850
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -1.110
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 5.210
- Micronucleos
- Safe
- 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
- -19.840
- Rat (Acute)
- 3.360
- Rat (Chronic Oral)
- 2.550
- Fathead Minnow
- 3.180
- 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
- 431.000
- Hydration Free Energy
- -6.980
- Log(D) at pH=7.4
- 1.150
- Log(P)
- 1.02
- Log S
- -2.42
- Log(Vapor Pressure)
- -11.31
- Melting Point
- 173.68
- pKa Acid
- 6.67
- pKa Basic
- 8.37
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 3 | 0.8740 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 3 | 0.8740 |
| Prolyl tripeptidyl peptidase | Q7MUW6 | PTP_PORGI | Porphyromonas gingivalis | 3 | 0.7156 |
| Prolyl tripeptidyl peptidase | Q7MUW6 | PTP_PORGI | Porphyromonas gingivalis | 3 | 0.7156 |