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Calystegine B3
- Family: Plantae - Solanaceae
- Kingdom: Plantae
-
Class: Alkaloid
- Subclass: Calystegine
| Canonical Smiles | O[C@H]1C2CC[C@](N2)([C@@H]([C@@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3?,4-,5+,6+,7+/m0/s1 |
| InChIKey | FXFBVZOJVHCEDO-NSULPUJOSA-N |
| Formula | C7H13NO4 |
| HBA | 5 |
| HBD | 5 |
| MW | 175.18 |
| Rotatable Bonds | 0 |
| TPSA | 92.95 |
| LogP | -2.48 |
| Number Rings | 2 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 175.08 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Solanum sodomaeum | Solanaceae | Plantae | 4107 |
| 2 | Withania frutescens | Solanaceae | Plantae | 367782 |
| 3 | Hyoscyamus albus | Solanaceae | Plantae | 310458 |
| 4 | Mandragora autumnalis | Solanaceae | Plantae | 389206 |
Showing of synonyms
Calystegine B3
NS00094405
4C2844A4-CF88-44BF-9F5A-02C7B6024EFC
CPRiL:
208504
SMILES: C12CCC(N2)CCC1
Level: 0
Mol. Weight: 175.18 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.53
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.65
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -0.98
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.24
- Plasma Protein Binding
- 20.05
- 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
- 1.67
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -2.39
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 2.1
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 5.64
- 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
- -0.59
- Rat (Acute)
- 1.5
- Rat (Chronic Oral)
- 2.46
- Fathead Minnow
- 1.82
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 365.2
- Hydration Free Energy
- -11.7
- Log(D) at pH=7.4
- -2.48
- Log(P)
- -2.35
- Log S
- -0.24
- Log(Vapor Pressure)
- -9.44
- Melting Point
- 189.33
- pKa Acid
- 9.0
- pKa Basic
- 7.88
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Aldos-2-ulose dehydratase | P84193 | AUD_PHACH | Phanerodontia chrysosporium | 3 | 0.8793 |
| Aldos-2-ulose dehydratase | P84193 | AUD_PHACH | Phanerodontia chrysosporium | 3 | 0.8793 |
| Iota toxin component Ia | Q46220 | Q46220_CLOPF | Clostridium perfringens | 3 | 0.8768 |
| Iota toxin component Ia | Q46220 | Q46220_CLOPF | Clostridium perfringens | 3 | 0.8768 |
| Actin, alpha skeletal muscle | P68135 | ACTS_RABIT | Oryctolagus cuniculus | 3 | 0.8596 |
| Actin, alpha skeletal muscle | P68135 | ACTS_RABIT | Oryctolagus cuniculus | 3 | 0.8596 |
| 4-alpha-glucanotransferase | O87172 | MALQ_THETH | Thermus thermophilus | 3 | 0.8408 |
| 4-alpha-glucanotransferase | O87172 | MALQ_THETH | Thermus thermophilus | 3 | 0.8408 |
| Nitric oxide synthase 1 | P29476 | NOS1_RAT | Rattus norvegicus | 3 | 0.8393 |
| Nitric oxide synthase 1 | P29476 | NOS1_RAT | Rattus norvegicus | 3 | 0.8393 |
| Macrophage metalloelastase | P39900 | MMP12_HUMAN | Homo sapiens | 3 | 0.7219 |
| Macrophage metalloelastase | P39900 | MMP12_HUMAN | Homo sapiens | 3 | 0.7219 |
| Actin, alpha skeletal muscle | P68134 | ACTS_MOUSE | Mus musculus | 4 | 0.7190 |
| Actin, alpha skeletal muscle | P68134 | ACTS_MOUSE | Mus musculus | 4 | 0.7190 |