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Leroyine 14-O-acetate
- 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)OC(=O)C |
|---|---|
| InChI | InChI=1S/C24H37NO6/c1-5-25-11-21(3)7-6-17(27)24-14-8-13-15(30-4)9-22(28,18(14)19(13)31-12(2)26)23(29,20(24)25)10-16(21)24/h13-20,27-29H,5-11H2,1-4H3/t13-,14-,15-,16-,17+,18-,19+,20-,21+,22-,23-,24-/m1/s1 |
| InChIKey | UUCODHFMTSSSDN-VZKXTROXSA-N |
| Formula | C24H37NO6 |
| HBA | 7 |
| HBD | 3 |
| MW | 435.56 |
| Rotatable Bonds | 3 |
| TPSA | 99.46 |
| LogP | 0.94 |
| Number Rings | 6 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 31 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.96 |
| Exact Mass | 435.26 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Delphinium leroyi | Ranunculaceae | Plantae | 1127171 |
Showing of synonyms
Leroyine 14-O-acetate
Pubchem:
101631698
No compound-protein relationship available.
SMILES: C1C(C2)CCC(C2C1C345)C6C3NCC(C4C6)CCC5
Level: 0
Mol. Weight: 435.56 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.07
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -5.050
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -0.95
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.230
- Plasma Protein Binding
- 65.9
- 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
- 2.630
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.950
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -1.230
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 6.200
- 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
- -66.950
- Rat (Acute)
- 3.720
- Rat (Chronic Oral)
- 2.380
- Fathead Minnow
- 3.400
- 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
- 444.390
- Hydration Free Energy
- -2.950
- Log(D) at pH=7.4
- 1.350
- Log(P)
- 1.43
- Log S
- -2.56
- Log(Vapor Pressure)
- -10.12
- Melting Point
- 174.99
- pKa Acid
- 6.04
- pKa Basic
- 7.76