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Glinuside C
- Family: Plantae - Molluginaceae
- Kingdom: Plantae
-
Class: Saponin
- Subclass: Triterpenoid Saponin
| Canonical Smiles | OC[C@H]1O[C@@H](OC2CC[C@]3([C@H](C2(C)C)C(=O)C[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@H]2[C@]3(C)CC[C@H]2C(O)(C)C)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O)O |
|---|---|
| InChI | InChI=1S/C41H68O12/c1-36(2)27(52-35-31(48)29(46)32(24(18-42)51-35)53-34-30(47)28(45)23(44)19-50-34)13-15-39(6)26-10-9-25-38(5)14-11-20(37(3,4)49)21(38)12-16-40(25,7)41(26,8)17-22(43)33(36)39/h20-21,23-35,42,44-49H,9-19H2,1-8H3/t20-,21+,23+,24-,25-,26-,27?,28+,29-,30-,31-,32-,33+,34+,35+,38+,39-,40-,41-/m1/s1 |
| InChIKey | CFKYRVIEOOXQTD-BMUZBJPHSA-N |
| Formula | C41H68O12 |
| HBA | 12 |
| HBD | 7 |
| MW | 752.98 |
| Rotatable Bonds | 6 |
| TPSA | 195.6 |
| LogP | 2.69 |
| Number Rings | 7 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 53 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.98 |
| Exact Mass | 752.47 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Glinus lotoides var. dictamnoides | Molluginaceae | Plantae | 169248 |
Showing of synonyms
Glinuside C
- Hamed AI, Springuel I, et al. (1996). Triterpenoidal saponin glycosides from Glinus lotoides var. dictamnoides. Phytochemistry,1996,43(1),183-188. [View]
Pubchem:
101998829
No compound-protein relationship available.
SMILES: C1CCC(C12)CCC3C2CCC4C5C(C(=O)CC34)CC(CC5)OC(OC6)CCC6OC7CCCCO7
Level: 2
Mol. Weight: 752.98 g/mol
SMILES: C1CCC(C12)CCC3C2CCC4C5C(C(=O)CC34)CC(CC5)OC6CCCCO6
Level: 1
Mol. Weight: 752.98 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 752.98 g/mol
SMILES: C1CCC(C12)CCC3C2CCC4C5C(C(=O)CC34)CCCC5
Level: 0
Mol. Weight: 752.98 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 752.98 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.0
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -0.150
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 738.5
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.840
- Plasma Protein Binding
- 101.55
- 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
- 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
- -0.040
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -16.270
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.850
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 6.970
- 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
- -1341325.850
- Rat (Acute)
- 4.040
- Rat (Chronic Oral)
- 3.830
- Fathead Minnow
- 1699.330
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 148208.700
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- 4.330
- Log(P)
- 3.0
- Log S
- -3.33
- Log(Vapor Pressure)
- -4771.3
- Melting Point
- 249.49
- pKa Acid
- -4.7
- pKa Basic
- 6.99
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| S-adenosylmethionine decarboxylase proenzyme | P17707 | DCAM_HUMAN | Homo sapiens | 3 | 0.7495 |
| S-adenosylmethionine decarboxylase proenzyme | P17707 | DCAM_HUMAN | Homo sapiens | 3 | 0.7495 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7265 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7265 |