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Glinuside B
- Family: Plantae - Molluginaceae
- Kingdom: Plantae
-
Class: Saponin
- Subclass: Triterpenoid Saponin
| Canonical Smiles | OC[C@H]1O[C@@H](O[C@@H]2C[C@H]3[C@@H](CC[C@@]3([C@@H]3[C@]2(C)[C@]2(C)CC(=O)[C@@H]4[C@]([C@H]2CC3)(C)CCC(C4(C)C)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)C)C(O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C41H68O13/c1-36(2)26(53-34-31(48)28(45)22(44)18-51-34)12-14-39(6)24-9-10-25-38(5)13-11-19(37(3,4)50)20(38)15-27(41(25,8)40(24,7)16-21(43)33(36)39)54-35-32(49)30(47)29(46)23(17-42)52-35/h19-20,22-35,42,44-50H,9-18H2,1-8H3/t19-,20+,22+,23-,24-,25-,26?,27-,28+,29-,30+,31-,32-,33+,34+,35+,38+,39-,40-,41+/m1/s1 |
| InChIKey | AOYPRLLWHVUJSR-HWGJMULXSA-N |
| Formula | C41H68O13 |
| HBA | 13 |
| HBD | 8 |
| MW | 768.98 |
| Rotatable Bonds | 6 |
| TPSA | 215.83 |
| LogP | 1.66 |
| Number Rings | 7 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 54 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.98 |
| Exact Mass | 768.47 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Glinus lotoides var. dictamnoides | Molluginaceae | Plantae | 169248 |
Showing of synonyms
Glinuside B
- Hamed AI, Springuel I, et al. (1996). Triterpenoidal saponin glycosides from Glinus lotoides var. dictamnoides. Phytochemistry,1996,43(1),183-188. [View]
Pubchem:
101998828
No compound-protein relationship available.
SMILES: O1CCCCC1OC(CC(C23)CCC2)C4C3CCC5C4CC(=O)C6C5CCC(C6)OC7CCCCO7
Level: 2
Mol. Weight: 768.98 g/mol
SMILES: O1CCCCC1OC(CC(C23)CCC2)C4C3CCC5C4CC(=O)C6C5CCCC6
Level: 1
Mol. Weight: 768.98 g/mol
SMILES: C1CCC(C12)CCC3C2CCC4C5C(C(=O)CC34)CC(CC5)OC6CCCCO6
Level: 1
Mol. Weight: 768.98 g/mol
SMILES: C1CCC(C12)CCC3C2CCC4C5C(C(=O)CC34)CCCC5
Level: 0
Mol. Weight: 768.98 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 768.98 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.1
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- 2.720
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 1101.25
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.780
- Plasma Protein Binding
- 102.13
- 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
- Non-Inhibitor
Excretion
- Clearance
- -0.020
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -26.270
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -1.480
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 6.320
- 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
- -1999783.050
- Rat (Acute)
- 4.030
- Rat (Chronic Oral)
- 3.910
- Fathead Minnow
- 2529.970
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 222202.460
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- 3.770
- Log(P)
- 1.47
- Log S
- -4.12
- Log(Vapor Pressure)
- -7190.93
- Melting Point
- 281.97
- pKa Acid
- -14.57
- pKa Basic
- 6.44