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3,4beta-dihydrosamaderine C
- Family: Plantae - Simaroubaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Triterpene Lactone
| Canonical Smiles | C[C@@H]1C[C@@H](O)[C@H]([C@]2([C@H]1CC(=O)[C@@]13[C@@H]2[C@@H](O)[C@H]2[C@]([C@@H]3C(=O)O2)(OC1)C)C)O |
|---|---|
| InChI | InChI=1S/C19H26O7/c1-7-4-9(20)14(23)17(2)8(7)5-10(21)19-6-25-18(3)13(19)16(24)26-15(18)11(22)12(17)19/h7-9,11-15,20,22-23H,4-6H2,1-3H3/t7-,8+,9-,11-,12-,13+,14-,15+,17+,18+,19-/m1/s1 |
| InChIKey | YYTLZLJYNQJRGD-XJQYOZBDSA-N |
| Formula | C19H26O7 |
| HBA | 7 |
| HBD | 3 |
| MW | 366.41 |
| Rotatable Bonds | 0 |
| TPSA | 113.29 |
| LogP | -0.35 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 26 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.89 |
| Exact Mass | 366.17 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Samadera madagascariensis | Simaroubaceae | Plantae | 459147 |
Showing of synonyms
3,4beta-dihydrosamaderine C
- 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: C123C4C(OC1)C(OC4=O)CC3C5C(CC2=O)CCCC5
Level: 0
Mol. Weight: 366.41 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.79
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.82
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -1.99
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.38
- Plasma Protein Binding
- 62.58
- 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
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 3.33
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -2.42
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.28
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 5.06
- 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
- -5.31
- Rat (Acute)
- 3.92
- Rat (Chronic Oral)
- 2.59
- Fathead Minnow
- 3.61
- 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
- 425.83
- Hydration Free Energy
- -8.22
- Log(D) at pH=7.4
- 0.72
- Log(P)
- 0.56
- Log S
- -2.13
- Log(Vapor Pressure)
- -9.95
- Melting Point
- 221.64
- pKa Acid
- 5.95
- pKa Basic
- 4.33