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Glinuside D
- 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(O)C[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[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/C47H80O16/c1-21-31(51)33(53)36(56)40(59-21)62-38-25(19-48)60-41(37(57)34(38)54)63-43(4,5)22-12-15-45(7)28-11-10-27-44(6)16-14-29(61-39-35(55)32(52)24(50)20-58-39)42(2,3)26(44)13-17-46(27,8)47(28,9)18-23(49)30(22)45/h21-41,48-57H,10-20H2,1-9H3/t21-,22+,23?,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 | XAJCDULOYMUKSG-LYHQJTNRSA-N |
| Formula | C47H80O16 |
| HBA | 16 |
| HBD | 10 |
| MW | 901.14 |
| Rotatable Bonds | 8 |
| TPSA | 257.68 |
| LogP | 1.33 |
| Number Rings | 8 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 63 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 900.54 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Glinus lotoides var. dictamnoides | Molluginaceae | Plantae | 169248 |
Showing of synonyms
Glinuside D
- Hamed AI, El-Emary NA (1999). Triterpene saponins from Glinus lotoides var. dictamnoides. Phytochemistry,1999,50(3),477-480. [View]
Pubchem:
100958761
No compound-protein relationship available.
SMILES: O1CCCCC1OC2CCC(OC2)OCC3CCC(C34)C5C(CC4)C6C(CC5)C7C(CC6)CC(CC7)OC8CCCCO8
Level: 3
Mol. Weight: 901.14 g/mol
SMILES: O1CCCCC1OCC2CCC(C23)C4C(CC3)C5C(CC4)C6C(CC5)CC(CC6)OC7CCCCO7
Level: 2
Mol. Weight: 901.14 g/mol
SMILES: O1CCCCC1OC2CCC(OC2)OCC3CCC(C34)C5C(CC4)C6C(CC5)C7C(CC6)CCCC7
Level: 2
Mol. Weight: 901.14 g/mol
SMILES: O1CCCCC1OCC2CCC(C23)C4C(CC3)C5C(CC4)C6C(CC5)CCCC6
Level: 1
Mol. Weight: 901.14 g/mol
SMILES: C1CCC(C12)CCC3C2CCC4C3CCC5C4CCC(C5)OC6CCCCO6
Level: 1
Mol. Weight: 901.14 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 901.14 g/mol
SMILES: C1CCC(C12)CCC3C2CCC4C3CCC5C4CCCC5
Level: 0
Mol. Weight: 901.14 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 901.14 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.27
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- 719.870
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 94876.46
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.790
- Plasma Protein Binding
- 95.94
- 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
- Inhibitor
Excretion
- Clearance
- 0.760
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Toxic
- Bioconcentration Factor
- -2202.180
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -1.530
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.510
- Micronucleos
- Safe
- 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
- -172196676.780
- Rat (Acute)
- 4.210
- Rat (Chronic Oral)
- 4.370
- Fathead Minnow
- 217367.740
- 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
- 19364160.780
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- 3.300
- Log(P)
- 2.48
- Log S
- -3.37
- Log(Vapor Pressure)
- -637487.16
- Melting Point
- 266.56
- pKa Acid
- -4559.56
- pKa Basic
- 0.78
| 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 | 0.7251 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.7251 |
| Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial | Q0QF01 | SDHA_PIG | Sus scrofa | 3 | 0.7234 |
| Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial | Q0QF01 | SDHA_PIG | Sus scrofa | 3 | 0.7234 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.7151 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.7151 |