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5beta,6-dihydrosamaderine 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[C@H]3[C@]([C@H]1[C@H]2O)(C)C(=O)C=C3C)C |
|---|---|
| InChI | InChI=1S/C18H20O6/c1-7-4-9(19)16(2)8(7)5-10(20)18-6-23-17(3)13(18)15(22)24-14(17)11(21)12(16)18/h4,8,11-14,21H,5-6H2,1-3H3/t8-,11-,12-,13+,14+,16-,17+,18-/m1/s1 |
| InChIKey | ZNVIVAQHEUAQOB-PTWZTXGYSA-N |
| Formula | C18H20O6 |
| HBA | 6 |
| HBD | 1 |
| MW | 332.35 |
| Rotatable Bonds | 0 |
| TPSA | 89.9 |
| LogP | 0.42 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 24 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.72 |
| Exact Mass | 332.13 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Samadera madagascariensis | Simaroubaceae | Plantae | 459147 |
Showing of synonyms
5beta,6-dihydrosamaderine 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: 332.35 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.66
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.68
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.33
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.41
- Plasma Protein Binding
- 56.76
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-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
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 6.62
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.99
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.22
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 5.83
- 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
- -0.86
- Rat (Acute)
- 3.78
- Rat (Chronic Oral)
- 2.09
- Fathead Minnow
- 3.82
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 397.85
- Hydration Free Energy
- -8.53
- Log(D) at pH=7.4
- 0.89
- Log(P)
- 0.72
- Log S
- -2.76
- Log(Vapor Pressure)
- -7.88
- Melting Point
- 256.44
- pKa Acid
- 5.88
- pKa Basic
- 3.69
No predicted protein targets found for this compound.