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Polyveoline
- Family: Plantae - Annonaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Indolosesquiterpene
| Canonical Smiles | O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@H]2C[C@H]2[C@@H]1c1c(N2)cccc1)C)C |
|---|---|
| InChI | InChI=1S/C23H33NO/c1-21(2)17-9-11-23(4)18(22(17,3)12-10-19(21)25)13-16-20(23)14-7-5-6-8-15(14)24-16/h5-8,16-20,24-25H,9-13H2,1-4H3/t16-,17-,18-,19+,20-,22-,23+/m0/s1 |
| InChIKey | HVKUYPXKTAMIFI-SZKCUPFNSA-N |
| Formula | C23H33NO |
| HBA | 2 |
| HBD | 2 |
| MW | 339.52 |
| Rotatable Bonds | 0 |
| TPSA | 32.26 |
| LogP | 5.19 |
| Number Rings | 5 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 25 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.74 |
| Exact Mass | 339.26 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Polyalthia suaveolens | Annonaceae | Plantae | 235734 |
| 2 | Polyalthia suaveolens | Annonaceae | Plantae | 235734 |
Showing of synonyms
Polyveoline
CHEMBL1086376
BDBM50320387
- Nyasse B, Ngantchou I, et al. (2006). Antifilarial activity in vitro of polycarpol and 3-O-acetyl aleuritolic acid from cameroonian medicinal plants against Onchocerca gutturosa.. Natural product research,2006, 20(4), 391-7. [View] [PubMed]
- 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]
Pubchem:
46871719
Zinc:
ZINC000053227574
Nmrshiftdb2:
70032693
Chembl:
CHEMBL1086376
Bindingdb:
50320387
No compound-protein relationship available.
SMILES: c1cccc(c12)NC3C2C4C(C3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 339.52 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.92
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.52
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -2.87
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.32
- Plasma Protein Binding
- 83.58
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Inhibitor
- CYP 1A2 Substrate
- Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Substrate
- CYP 2C9 Inhibitor
- 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
- 14.25
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 1.0
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.59
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 5.01
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Toxic
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Toxic
- T. Pyriformis
- -4.77
- Rat (Acute)
- 2.51
- Rat (Chronic Oral)
- 1.54
- Fathead Minnow
- 3.92
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 398.87
- Hydration Free Energy
- -5.33
- Log(D) at pH=7.4
- 5.04
- Log(P)
- 5.05
- Log S
- -5.33
- Log(Vapor Pressure)
- -7.82
- Melting Point
- 190.07
- pKa Acid
- 12.89
- pKa Basic
- 8.11
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Nuclear receptor subfamily 1 group I member 3 | O35627 | NR1I3_MOUSE | Mus musculus | 3 | 0.7890 |
| Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 2 | 0.7644 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7435 |
| Mandelate racemase | P11444 | MANR_PSEPU | Pseudomonas putida | 2 | 0.7252 |
| Aldo-keto reductase family 1 member C3 | P42330 | AK1C3_HUMAN | Homo sapiens | 2 | 0.7181 |
| Beta-1 adrenergic receptor | P07700 | ADRB1_MELGA | Meleagris gallopavo | 3 | 0.7151 |
| Rhodopsin | P02699 | OPSD_BOVIN | Bos taurus | 3 | 0.7073 |