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N-acetyl-polyveoline
- Family: Plantae - Annonaceae
- Kingdom: Plantae
-
Class: Alkaloid
- Subclass: Indole Alkaloid
| Canonical Smiles | CC(=O)N1[C@H]2C[C@@H]3[C@]([C@H]2c2c1cccc2)(C)CC[C@@H]1[C@]3(C)CC[C@@](C1(C)C)(C)O |
|---|---|
| InChI | InChI=1S/C26H37NO2/c1-16(28)27-18-10-8-7-9-17(18)22-19(27)15-21-24(4)13-14-26(6,29)23(2,3)20(24)11-12-25(21,22)5/h7-10,19-22,29H,11-15H2,1-6H3/t19-,20-,21-,22-,24-,25-,26+/m0/s1 |
| InChIKey | RREUWCSBHRKVTM-LRAQQLQZSA-N |
| Formula | C26H37NO2 |
| HBA | 2 |
| HBD | 1 |
| MW | 395.59 |
| Rotatable Bonds | 0 |
| TPSA | 40.54 |
| LogP | 5.52 |
| Number Rings | 5 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.73 |
| Exact Mass | 395.28 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Polyalthia oliveri | Annonaceae | Plantae | 296858 |
| 2 | Polyalthia suaveolens | Annonaceae | Plantae | 235734 |
Showing of synonyms
N-acetyl-polyveoline
- Ngantchou I, Nyasse B, et al. (2010). Antitrypanosomal alkaloids from Polyalthia suaveolens (Annonaceae): their effects on three selected glycolytic enzymes of Trypanosoma brucei.. Bioorganic & medicinal chemistry letters,2010, 20(12), 3495-8. [View] [PubMed]
- Kouam SF, Ngouonpe AW, et al. (2014). Indolosesquiterpene alkaloids from the Cameroonian medicinal plant Polyalthia oliveri (Annonaceae).. Phytochemistry,2014, 105, 52-59. [View] [PubMed]
No compound-protein relationship available.
SMILES: c1cccc(c12)NC3C2C4C(C3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 395.59 g/mol
Anti-plasmodial
Absorption
- Caco-2 (logPapp)
- -4.69
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.46
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.15
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.63
- Plasma Protein Binding
- 91.3
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- 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
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 8.79
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 1.4
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.7
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 6.27
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Toxic
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -20.13
- Rat (Acute)
- 2.26
- Rat (Chronic Oral)
- 1.59
- Fathead Minnow
- 3.92
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 462.73
- Hydration Free Energy
- -4.46
- Log(D) at pH=7.4
- 4.64
- Log(P)
- 5.12
- Log S
- -5.34
- Log(Vapor Pressure)
- -8.05
- Melting Point
- 220.32
- pKa Acid
- 11.13
- pKa Basic
- 7.22
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7697 |
| NADPH dehydrogenase 1 | Q02899 | OYE1_SACPS | Saccharomyces pastorianus | 2 | 0.7460 |
| Endothiapepsin | P11838 | CARP_CRYPA | Cryphonectria parasitica | 2 | 0.7316 |
| Steroid Delta-isomerase | P00947 | SDIS_COMTE | Comamonas testosteroni | 2 | 0.7194 |
| Prostaglandin F2a synthase | Q8I6L9 | Q8I6L9_TRYCR | Trypanosoma cruzi | 2 | 0.7184 |
| Glutamate receptor 2 | P19491 | GRIA2_RAT | Rattus norvegicus | 2 | 0.7116 |
| Vitamin D-binding protein | P02774 | VTDB_HUMAN | Homo sapiens | 2 | 0.7096 |
| Metallo-beta-lactamase type 2 | C7C422 | BLAN1_KLEPN | Klebsiella pneumoniae | 2 | 0.7077 |
| L-lactate dehydrogenase A chain | P13491 | LDHA_RABIT | Oryctolagus cuniculus | 2 | 0.7036 |