Silenegallisaponin I
- Family: Plantae - Caryophyllaceae
- Kingdom: Plantae
-
Class: Saponin
- Subclass: Triterpene Saponin
| Canonical Smiles | OCC1O[C@@H](O[C@@H]2[C@@H](OC([C@@H](C2O[C@@H]2OC(C)[C@H](C([C@@H]2O)O)O)O)C)OC(=O)[C@@]23CCC(C[C@H]3C3=CCC4[C@@]([C@@]3(C[C@H]2O)C)(C)CCC2[C@]4(C)CC[C@@H]([C@@]2(C)CO)O[C@@H]2OC(CC(=O)O)[C@H](C([C@@H]2O)O)O)(C)C)[C@H](C([C@@H]1O)OC(=O)C)O |
|---|---|
| InChI | InChI=1S/C57H90O25/c1-23-35(64)39(68)41(70)47(74-23)80-45-36(65)24(2)75-50(46(45)81-49-43(72)44(76-25(3)60)38(67)29(21-58)78-49)82-51(73)57-17-16-52(4,5)19-27(57)26-10-11-31-53(6)14-13-33(79-48-42(71)40(69)37(66)28(77-48)18-34(62)63)54(7,22-59)30(53)12-15-55(31,8)56(26,9)20-32(57)61/h10,23-24,27-33,35-50,58-59,61,64-72H,11-22H2,1-9H3,(H,62,63)/t23?,24?,27-,28?,29?,30?,31?,32+,33-,35+,36-,37+,38+,39?,40?,41-,42-,43-,44?,45?,46-,47-,48-,49-,50-,53-,54-,55+,56+,57+/m0/s1 |
| InChIKey | UJGLGJLRKKWMIC-JZBUYDNUSA-N |
| Formula | C57H90O25 |
| HBA | 24 |
| HBD | 13 |
| MW | 1175.32 |
| Rotatable Bonds | 13 |
| TPSA | 397.27 |
| LogP | -0.98 |
| Number Rings | 9 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 82 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.91 |
| Exact Mass | 1174.58 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Silene gallica | Caryophyllaceae | Plantae | 3575 |
Showing of synonyms
No compound-protein relationship available.
SMILES: O1CCCCC1OC2C(OC3CCCCO3)CCOC2OC(=O)C45C(CCCC5)C=6C(CC4)C7C(CC6)C8C(CC7)CC(CC8)OC9CCCCO9
Level: 4
Mol. Weight: 1175.32 g/mol
SMILES: O1CCCCC1OC2CC(OCC2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC8CCCCO8
Level: 3
Mol. Weight: 1175.32 g/mol
SMILES: O1CCCCC1OC2C(OCCC2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC8CCCCO8
Level: 3
Mol. Weight: 1175.32 g/mol
SMILES: C1CCCC(CC2)C1C(CC3)C2C(CC4)C=3C(CCCC5)C45C(=O)OC6OCCC(OC7CCCCO7)C6OC8CCCCO8
Level: 3
Mol. Weight: 1175.32 g/mol
SMILES: O1CCCCC1OC2CC(OCC2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CCCC7
Level: 2
Mol. Weight: 1175.32 g/mol
SMILES: O1CCCCC1OC2C(OCCC2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CCCC7
Level: 2
Mol. Weight: 1175.32 g/mol
SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC7CCCCO7
Level: 2
Mol. Weight: 1175.32 g/mol
SMILES: O1CCCCC1OC2C(COCC2)OC3CCCCO3
Level: 2
Mol. Weight: 1175.32 g/mol
SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CCCC6
Level: 1
Mol. Weight: 1175.32 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6
Level: 1
Mol. Weight: 1175.32 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1175.32 g/mol
SMILES: C1COCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1175.32 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 1175.32 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 1175.32 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.12
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 182931334.76
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 23906976125.94
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.78
- Plasma Protein Binding
- 65.78
- 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
- Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 1.69
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -556022076.26
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -227.51
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.05
- 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
- -43390006791955.02
- Rat (Acute)
- 3.62
- Rat (Chronic Oral)
- 93067.93
- Fathead Minnow
- 54770644190.44
- 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
- 4880173372437.46
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -2712878.58
- Log(P)
- -314.43
- Log S
- -3.05
- Log(Vapor Pressure)
- -160701652072.54
- Melting Point
- -45345.86
- pKa Acid
- -1170964935.2
- pKa Basic
- -9420362.92
No predicted protein targets found for this compound.