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Asysgangoside
- Family: Plantae - Apiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Triterpene Glucoside
| Canonical Smiles | OC[C@H]1O[C@@H](O[C@@H](CC[C@]2(O)[C@@]3(C)CO[C@]2(C)CC(=O)C3)C)[C@@H]([C@H]([C@@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C19H32O9/c1-10(27-16-15(24)14(23)13(22)12(8-20)28-16)4-5-19(25)17(2)6-11(21)7-18(19,3)26-9-17/h10,12-16,20,22-25H,4-9H2,1-3H3/t10-,12-,13-,14+,15-,16-,17-,18-,19+/m1/s1 |
| InChIKey | OSIDJLUNUBEWCO-JFLHCGOYSA-N |
| Formula | C19H32O9 |
| HBA | 9 |
| HBD | 5 |
| MW | 404.46 |
| Rotatable Bonds | 6 |
| TPSA | 145.91 |
| LogP | -1.14 |
| Number Rings | 3 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 28 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.95 |
| Exact Mass | 404.2 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Eryngium tricuspidatum | Apiaceae | Plantae | 488472 |
Showing of synonyms
Asysgangoside
- Benmerache A, Magid A.A, et al. (2016). Chemical composition, antibacterial, antioxidant and tyrosinase inhibitory activities of glycosides from aerial parts of Eryngium tricuspidatum. Phytochemistry Letters, 2016, 18, 23 - 28. [View]
No compound-protein relationship available.
SMILES: C1C(=O)CC(OC2)C(C12)CCCOC3CCCCO3
Level: 1
Mol. Weight: 404.46 g/mol
SMILES: C12CC(OC1)CC(=O)C2
Level: 0
Mol. Weight: 404.46 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 404.46 g/mol
Antibacterial
Antioxidant
Absorption
- Caco-2 (logPapp)
- -5.28
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -5.010
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.48
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.680
- Plasma Protein Binding
- 61.34
- 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
- 2.180
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -3.370
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.270
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 4.870
- Micronucleos
- Safe
- 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
- -10.570
- Rat (Acute)
- 2.920
- Rat (Chronic Oral)
- 2.830
- Fathead Minnow
- 2.790
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 464.220
- Hydration Free Energy
- -13.350
- Log(D) at pH=7.4
- 0.060
- Log(P)
- -1.36
- Log S
- -1.28
- Log(Vapor Pressure)
- -12.83
- Melting Point
- 143.77
- pKa Acid
- 6.86
- pKa Basic
- 5.49
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.7852 |
| beta-glucosidase | Q92AS9 | Q92AS9_LISIN | Listeria innocua serovar 6a | 3 | 0.7671 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7541 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 3 | 0.7094 |
| Neocarzinostatin | P0A3R9 | NCZS_STRCZ | Streptomyces carzinostaticus | 3 | 0.7065 |