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Gardenamide
- Family: Plantae - Rubiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Terpene Alkaloid
| Canonical Smiles | COC(=O)C1=CNC(=O)[C@H]2[C@@H]1CC=C2CO |
|---|---|
| InChI | InChI=1S/C11H13NO4/c1-16-11(15)8-4-12-10(14)9-6(5-13)2-3-7(8)9/h2,4,7,9,13H,3,5H2,1H3,(H,12,14)/t7-,9-/m1/s1 |
| InChIKey | JKUVCURZAWEADG-VXNVDRBHSA-N |
| Formula | C11H13NO4 |
| HBA | 4 |
| HBD | 2 |
| MW | 223.23 |
| Rotatable Bonds | 2 |
| TPSA | 75.63 |
| LogP | -0.27 |
| Number Rings | 2 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.45 |
| Exact Mass | 223.08 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Canthium multiflorum | Rubiaceae | Plantae | 271244 |
Showing of synonyms
Gardenamide
SCHEMBL306393
CHEMBL4441126
No compound-protein relationship available.
SMILES: C1=CCC(C12)C=CNC2=O
Level: 0
Mol. Weight: 223.23 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.15
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.350
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.09
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.230
- Plasma Protein Binding
- 28.33
- 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
- 2.410
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.640
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.220
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 3.580
- 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
- 0.750
- Rat (Acute)
- 2.320
- Rat (Chronic Oral)
- 2.240
- Fathead Minnow
- 3.840
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 334.320
- Hydration Free Energy
- -13.260
- Log(D) at pH=7.4
- 0.000
- Log(P)
- 0.11
- Log S
- -1.06
- Log(Vapor Pressure)
- -5.69
- Melting Point
- 161.58
- pKa Acid
- 6.83
- pKa Basic
- 6.66