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Artapetalin B
- Family: Plantae - Annonaceae
- Kingdom: Plantae
- Class: Acetogenin
| Canonical Smiles | OCC/C=C\C/C=C\C/C=C\CCCCCCC1=C(OC)C(=C)OC1=O |
|---|---|
| InChI | InChI=1S/C22H32O4/c1-19-21(25-2)20(22(24)26-19)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-23/h3,5-6,8,12,14,23H,1,4,7,9-11,13,15-18H2,2H3/b5-3-,8-6-,14-12- |
| InChIKey | QFJHTSVAVAZSBZ-SROLTFPKSA-N |
| Formula | C22H32O4 |
| HBA | 4 |
| HBD | 1 |
| MW | 360.49 |
| Rotatable Bonds | 14 |
| TPSA | 55.76 |
| LogP | 5.13 |
| Number Rings | 1 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 26 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.5 |
| Exact Mass | 360.23 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Artabotrys modestus ssp. modestus | Annonaceae | Plantae | 225832 |
Showing of synonyms
Artapetalin B
No compound-protein relationship available.
SMILES: C=C1C=CC(=O)O1
Level: 0
Mol. Weight: 360.49 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.81
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.58
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.84
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.28
- Plasma Protein Binding
- 44.93
- 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
- 2.62
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.27
- Biodegradation
- Toxic
- Carcinogenesis
- Toxic
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- -0.39
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 5.9
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- 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
- -2.63
- Rat (Acute)
- 1.75
- Rat (Chronic Oral)
- 2.57
- Fathead Minnow
- 5.01
- 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
- 418.12
- Hydration Free Energy
- -4.44
- Log(D) at pH=7.4
- 4.1
- Log(P)
- 4.58
- Log S
- -5.29
- Log(Vapor Pressure)
- -7.23
- Melting Point
- -43.44
- pKa Acid
- 8.73
- pKa Basic
- 5.56
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Xylose isomerase | P24300 | XYLA_STRRU | Streptomyces rubiginosus | 3 | 0.8921 |
| Xylose isomerase | P24300 | XYLA_STRRU | Streptomyces rubiginosus | 3 | 0.8921 |
| Peptidoglycan recognition protein 1 | Q9GK12 | PGRP1_CAMDR | Camelus dromedarius | 3 | 0.7160 |
| Peptidoglycan recognition protein 1 | Q9GK12 | PGRP1_CAMDR | Camelus dromedarius | 3 | 0.7160 |