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Glinuside A
- Family: Plantae - Molluginaceae
- Kingdom: Plantae
-
Class: Saponin
- Subclass: Triterpenoid Saponin
| Canonical Smiles | OC[C@H]1O[C@@H](OC([C@@H]2CC[C@]3([C@H]2C[C@@H](O)[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC(=O)[C@@H]2[C@]3(C)CCC(C2(C)C)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)C)C)(C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O |
|---|---|
| InChI | InChI=1S/C47H78O17/c1-20-30(52)32(54)35(57)40(60-20)63-37-25(18-48)61-41(36(58)33(37)55)64-43(4,5)21-12-14-44(6)22(21)16-28(51)47(9)27(44)11-10-26-45(7)15-13-29(62-39-34(56)31(53)24(50)19-59-39)42(2,3)38(45)23(49)17-46(26,47)8/h20-22,24-41,48,50-58H,10-19H2,1-9H3/t20-,21+,22-,24-,25+,26+,27+,28+,29?,30-,31-,32+,33+,34+,35+,36+,37+,38-,39-,40-,41-,44-,45+,46+,47-/m0/s1 |
| InChIKey | HEUJPDKHSFTORH-KASFZYIESA-N |
| Formula | C47H78O17 |
| HBA | 17 |
| HBD | 10 |
| MW | 915.12 |
| Rotatable Bonds | 8 |
| TPSA | 274.75 |
| LogP | 0.51 |
| Number Rings | 8 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 64 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.98 |
| Exact Mass | 914.52 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Glinus lotoides var. dictamnoides | Molluginaceae | Plantae | 169248 |
Showing of synonyms
Glinuside A
- Hamed AI, Springuel I, et al. (1996). Triterpenoidal saponin glycosides from Glinus lotoides var. dictamnoides. Phytochemistry,1996,43(1),183-188. [View]
Pubchem:
101998827
No compound-protein relationship available.
SMILES: O1CCCCC1OC2CCC(OC2)OCC3CCC(C34)C5C(CC4)C6C(CC5)C7C(C(=O)C6)CC(CC7)OC8CCCCO8
Level: 3
Mol. Weight: 915.12 g/mol
SMILES: O1CCCCC1OCC2CCC(C23)C4C(CC3)C5C(CC4)C6C(C(=O)C5)CC(CC6)OC7CCCCO7
Level: 2
Mol. Weight: 915.12 g/mol
SMILES: O1CCCCC1OC2CCC(OC2)OCC3CCC(C34)C5C(CC4)C6C(CC5)C7C(C(=O)C6)CCCC7
Level: 2
Mol. Weight: 915.12 g/mol
SMILES: O1CCCCC1OCC2CCC(C23)C4C(CC3)C5C(CC4)C6C(C(=O)C5)CCCC6
Level: 1
Mol. Weight: 915.12 g/mol
SMILES: C1CCC(C12)CCC3C2CCC4C5C(C(=O)CC34)CC(CC5)OC6CCCCO6
Level: 1
Mol. Weight: 915.12 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 915.12 g/mol
SMILES: C1CCC(C12)CCC3C2CCC4C5C(C(=O)CC34)CCCC5
Level: 0
Mol. Weight: 915.12 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 915.12 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.38
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- 1046.680
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 137598.79
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.770
- Plasma Protein Binding
- 94.33
- 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
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 0.480
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Toxic
- Bioconcentration Factor
- -3195.800
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -1.160
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.440
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Toxic
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -249735368.510
- Rat (Acute)
- 4.500
- Rat (Chronic Oral)
- 4.340
- Fathead Minnow
- 315243.950
- 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
- 28084857.330
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- -0.360
- Log(P)
- 1.36
- Log S
- -3.01
- Log(Vapor Pressure)
- -924652.04
- Melting Point
- 269.14
- pKa Acid
- -6652.31
- pKa Basic
- -17.07
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Prolyl tripeptidyl peptidase | Q7MUW6 | PTP_PORGI | Porphyromonas gingivalis | 3 | 0.8256 |
| Prolyl tripeptidyl peptidase | Q7MUW6 | PTP_PORGI | Porphyromonas gingivalis | 3 | 0.8256 |
| Reaction center protein L chain | P0C0Y7 | RCEH_RHOSH | Rhodobacter sphaeroides | 3 | 0.8113 |
| Reaction center protein L chain | P0C0Y7 | RCEH_RHOSH | Rhodobacter sphaeroides | 3 | 0.8113 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 2 | 0.7572 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 2 | 0.7572 |