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Asparagalin A
- Family: Plantae - Liliaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Triterpene Glycoside
| Canonical Smiles | OC[C@H]1OC(O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]42CO[C@]2(C4)C3[C@@](C)(O)C[C@H](O2)[C@@H](C(=C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)OC1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)OS(=O)(=O)O)OC1O[C@H](O)[C@H]([C@@H]([C@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C48H78O22S/c1-20(2)21(3)23-15-46(8,58)38-22-9-10-27-44(6)13-12-28(43(4,5)26(44)11-14-45(27,7)47(22)18-48(38,69-23)62-19-47)65-42-37(67-41-33(55)30(52)32(54)39(57)68-41)36(29(51)24(16-49)63-42)66-40-34(56)31(53)35(25(17-50)64-40)70-71(59,60)61/h21-42,49-58H,1,9-19H2,2-8H3,(H,59,60,61)/t21-,22-,23+,24-,25-,26+,27-,28+,29-,30+,31-,32+,33-,34-,35-,36+,37-,38?,39+,40?,41?,42?,44+,45-,46+,47+,48+/m1/s1 |
| InChIKey | JKPJAGPPCVHEDC-DYZGIDQESA-N |
| Formula | C48H78O22S |
| HBA | 21 |
| HBD | 11 |
| MW | 1039.2 |
| Rotatable Bonds | 12 |
| TPSA | 339.74 |
| LogP | -0.64 |
| Number Rings | 9 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 71 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.96 |
| Exact Mass | 1038.47 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Asparagus stipularis | Liliaceae | Plantae | 272864 |
Showing of synonyms
Asparagalin A
- El-Seedi HR, El-Shabasy R, et al. (2012). Anti-schistosomiasis triterpene glycoside from the Egyptian medicinal plant Asparagus stipularis. Revista Brasileira de Farmacognosia (Brazilian Journal of Pharmacognosy),2012,22(2),314-318. [View]
No compound-protein relationship available.
SMILES: C1CCOC(C2)(OC3)C1C(C234)CCC5C4CCC6C5CCC(C6)OC7OCCC(OC8CCCCO8)C7OC9CCCCO9
Level: 3
Mol. Weight: 1039.2 g/mol
SMILES: C1CCOC(C2)(OC3)C1C(C234)CCC5C4CCC6C5CCC(C6)OC(OCCC7)C7OC8CCCCO8
Level: 2
Mol. Weight: 1039.2 g/mol
SMILES: C1CCOC(C2)(OC3)C1C(C234)CCC5C4CCC6C5CCC(C6)OC(OCC7)CC7OC8CCCCO8
Level: 2
Mol. Weight: 1039.2 g/mol
SMILES: O1CCCCC1OC2C(COCC2)OC3CCCCO3
Level: 2
Mol. Weight: 1039.2 g/mol
SMILES: C1CCOC(C2)(OC3)C1C(C234)CCC5C4CCC6C5CCC(C6)OC7CCCCO7
Level: 1
Mol. Weight: 1039.2 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1039.2 g/mol
SMILES: C1COCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1039.2 g/mol
SMILES: C1CCOC(C2)(OC3)C1C(C234)CCC5C4CCC6C5CCCC6
Level: 0
Mol. Weight: 1039.2 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 1039.2 g/mol
Anti-schistosomial
Absorption
- Caco-2 (logPapp)
- -6.13
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 33559.73
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 4386840.55
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.98
- Plasma Protein Binding
- 84.16
- 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
- Non-Inhibitor
Excretion
- Clearance
- 0.0
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -102020.91
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.82
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.05
- 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
- -7961906020.03
- Rat (Acute)
- 2.76
- Rat (Chronic Oral)
- 17.68
- Fathead Minnow
- 10050215.68
- 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
- 895488810.26
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -479.78
- Log(P)
- -0.28
- Log S
- -1.42
- Log(Vapor Pressure)
- -29487842.55
- Melting Point
- 188.51
- pKa Acid
- -214782.29
- pKa Basic
- -1705.59
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | P04191 | AT2A1_RABIT | Oryctolagus cuniculus | 3 | 0.7894 |
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | P04191 | AT2A1_RABIT | Oryctolagus cuniculus | 3 | 0.7894 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7529 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7529 |
| Retinol dehydratase | Q26490 | Q26490_SPOFR | Spodoptera frugiperda | 3 | 0.7195 |
| Retinol dehydratase | Q26490 | Q26490_SPOFR | Spodoptera frugiperda | 3 | 0.7195 |