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Samaderolactone A
- Family: Plantae - Simaroubaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Triterpene Lactone
| Canonical Smiles | COC(=O)[C@@]1(O)C=C(C2=CC(=O)[C@@]34[C@@H]([C@@]12C)[C@@H](O)[C@@H]1OC(=O)[C@H]4[C@@]1(OC3)C)C |
|---|---|
| InChI | InChI=1S/C20H22O8/c1-8-6-20(25,16(24)26-4)17(2)9(8)5-10(21)19-7-27-18(3)13(19)15(23)28-14(18)11(22)12(17)19/h5-6,11-14,22,25H,7H2,1-4H3/t11-,12-,13+,14+,17+,18+,19-,20+/m1/s1 |
| InChIKey | LHUSSIYFBNCANU-HSVUOORVSA-N |
| Formula | C20H22O8 |
| HBA | 8 |
| HBD | 2 |
| MW | 390.39 |
| Rotatable Bonds | 1 |
| TPSA | 119.36 |
| LogP | -0.33 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 28 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.65 |
| Exact Mass | 390.13 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Samadera madagascariensis | Simaroubaceae | Plantae | 459147 |
Showing of synonyms
Samaderolactone 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: C1C=CC(=CC2=O)C1C3CC(OC4=O)C(C4C235)OC5
Level: 0
Mol. Weight: 390.39 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.91
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.780
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -2.91
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.380
- Plasma Protein Binding
- 62.97
- 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
- 5.150
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.240
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.340
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 6.370
- 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
- -11.330
- Rat (Acute)
- 3.730
- Rat (Chronic Oral)
- 2.670
- Fathead Minnow
- 4.050
- 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
- 397.960
- Hydration Free Energy
- -7.590
- Log(D) at pH=7.4
- 0.610
- Log(P)
- 0.57
- Log S
- -2.77
- Log(Vapor Pressure)
- -8.35
- Melting Point
- 229.35
- pKa Acid
- 5.56
- pKa Basic
- 2.49
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 2 | 0.7368 |