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2-chlorosamaderine A
- Family: Plantae - Simaroubaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Triterpene Lactone
| Canonical Smiles | O=C1O[C@@H]2[C@@]3([C@H]1[C@]1(CO3)C(=O)C=C3[C@]([C@H]1[C@H]2O)(C)C(=O)C(=C3C)Cl)C |
|---|---|
| InChI | InChI=1S/C18H17ClO6/c1-6-7-4-8(20)18-5-24-17(3)12(18)15(23)25-14(17)10(21)11(18)16(7,2)13(22)9(6)19/h4,10-12,14,21H,5H2,1-3H3/t10-,11-,12+,14+,16+,17+,18-/m1/s1 |
| InChIKey | XWZRMHYASRAXNP-LXGLLNGISA-N |
| Formula | C18H17ClO6 |
| HBA | 6 |
| HBD | 1 |
| MW | 364.78 |
| Rotatable Bonds | 0 |
| TPSA | 89.9 |
| LogP | 0.9 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 25 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.61 |
| Exact Mass | 364.07 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Samadera madagascariensis | Simaroubaceae | Plantae | 459147 |
Showing of synonyms
2-chlorosamaderine A
- Coombes PH, Naidoo D, et al. (2005). Quassinoids from the leaves of the Madagascan Simaroubaceae Samadera madagascariensis. Phytochemistry, 2005, 66(23), 2734–2739. [View]
No compound-protein relationship available.
SMILES: O=C1C=CC(=CC2=O)C1C3CC(OC4=O)C(C4C235)OC5
Level: 0
Mol. Weight: 364.78 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.63
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.75
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.49
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.62
- Plasma Protein Binding
- 56.67
- 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
- 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
- 5.96
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.69
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.15
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 6.02
- 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
- Toxic
- T. Pyriformis
- -0.65
- Rat (Acute)
- 3.1
- Rat (Chronic Oral)
- 1.94
- Fathead Minnow
- 3.97
- 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
- 403.45
- Hydration Free Energy
- -7.72
- Log(D) at pH=7.4
- 1.56
- Log(P)
- 1.05
- Log S
- -3.77
- Log(Vapor Pressure)
- -7.89
- Melting Point
- 265.13
- pKa Acid
- 5.61
- pKa Basic
- 2.68
No predicted protein targets found for this compound.