Select a section from the left sidebar
Boussingoside A2
- Family: Plantae - Chenopodiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Nortriterpene Glycoside
| Canonical Smiles | OC[C@@H]1O[C@H](OC(=O)[C@@]23CCC(=C)C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CCC2[C@]4(C)CC[C@@H](C2(C)C)O[C@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C41H62O14/c1-19-9-14-41(36(51)55-34-30(47)27(44)26(43)22(18-42)52-34)16-15-39(5)20(21(41)17-19)7-8-24-38(4)12-11-25(37(2,3)23(38)10-13-40(24,39)6)53-35-31(48)28(45)29(46)32(54-35)33(49)50/h7,21-32,34-35,42-48H,1,8-18H2,2-6H3,(H,49,50)/t21-,22-,23?,24+,25-,26-,27+,28-,29-,30-,31+,32-,34+,35-,38-,39+,40+,41-/m0/s1 |
| InChIKey | HNJXWEFPOBKGBH-GAQCBYOMSA-N |
| Formula | C41H62O14 |
| HBA | 13 |
| HBD | 8 |
| MW | 778.93 |
| Rotatable Bonds | 6 |
| TPSA | 232.9 |
| LogP | 1.94 |
| Number Rings | 7 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 55 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.85 |
| Exact Mass | 778.41 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Salsola imbricata | Chenopodiaceae | Plantae | 1194693 |
Showing of synonyms
Boussingoside A2
- Hamed AI, Masullo M, et al. (2011). Triterpene saponins from Salsola imbricata. Phytochemistry Letters,2011,4(3),353-356. [View]
Pubchem:
162983366
No compound-protein relationship available.
SMILES: O1CCCCC1OC(=O)C23C(CC(=C)CC2)C=4C(CC3)C5C(CC4)C6C(CC5)CC(CC6)OC7CCCCO7
Level: 2
Mol. Weight: 778.93 g/mol
SMILES: O1CCCCC1OC(=O)C23C(CC(=C)CC2)C=4C(CC3)C5C(CC4)C6C(CC5)CCCC6
Level: 1
Mol. Weight: 778.93 g/mol
SMILES: C1CC(=C)CC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6
Level: 1
Mol. Weight: 778.93 g/mol
SMILES: C1CC(=C)CC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 778.93 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 778.93 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.05
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- 9.830
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 2079.02
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.990
- Plasma Protein Binding
- 104.92
- 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
- Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 1.810
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -51.470
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.090
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 6.550
- 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
- -3773980.720
- Rat (Acute)
- 2.970
- Rat (Chronic Oral)
- 4.290
- Fathead Minnow
- 4769.540
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 420745.430
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- 2.560
- Log(P)
- 2.74
- Log S
- -3.47
- Log(Vapor Pressure)
- -13735.52
- Melting Point
- 276.17
- pKa Acid
- -58.36
- pKa Basic
- 7.0