Silenegallisaponin J
- 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)O)O |
|---|---|
| InChI | InChI=1S/C55H88O24/c1-22-33(61)37(65)40(68)45(72-22)77-43-34(62)23(2)73-48(44(43)78-47-42(70)39(67)36(64)27(20-56)75-47)79-49(71)55-16-15-50(3,4)18-25(55)24-9-10-29-51(5)13-12-31(76-46-41(69)38(66)35(63)26(74-46)17-32(59)60)52(6,21-57)28(51)11-14-53(29,7)54(24,8)19-30(55)58/h9,22-23,25-31,33-48,56-58,61-70H,10-21H2,1-8H3,(H,59,60)/t22?,23?,25-,26?,27?,28?,29?,30+,31-,33+,34-,35+,36+,37?,38?,39?,40-,41-,42-,43?,44-,45-,46-,47-,48-,51-,52-,53+,54+,55+/m0/s1 |
| InChIKey | DCXDUJWKUWEHEY-WAEGVTTESA-N |
| Formula | C55H88O24 |
| HBA | 23 |
| HBD | 14 |
| MW | 1133.28 |
| Rotatable Bonds | 12 |
| TPSA | 391.2 |
| LogP | -1.55 |
| Number Rings | 9 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 79 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.93 |
| Exact Mass | 1132.57 |
| 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: 1133.28 g/mol
SMILES: O1CCCCC1OC2CC(OCC2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC8CCCCO8
Level: 3
Mol. Weight: 1133.28 g/mol
SMILES: O1CCCCC1OC2C(OCCC2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC8CCCCO8
Level: 3
Mol. Weight: 1133.28 g/mol
SMILES: C1CCCC(CC2)C1C(CC3)C2C(CC4)C=3C(CCCC5)C45C(=O)OC6OCCC(OC7CCCCO7)C6OC8CCCCO8
Level: 3
Mol. Weight: 1133.28 g/mol
SMILES: O1CCCCC1OC2CC(OCC2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CCCC7
Level: 2
Mol. Weight: 1133.28 g/mol
SMILES: O1CCCCC1OC2C(OCCC2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CCCC7
Level: 2
Mol. Weight: 1133.28 g/mol
SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC7CCCCO7
Level: 2
Mol. Weight: 1133.28 g/mol
SMILES: O1CCCCC1OC2C(COCC2)OC3CCCCO3
Level: 2
Mol. Weight: 1133.28 g/mol
SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CCCC6
Level: 1
Mol. Weight: 1133.28 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6
Level: 1
Mol. Weight: 1133.28 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1133.28 g/mol
SMILES: C1COCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1133.28 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 1133.28 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 1133.28 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.26
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 2227025.68
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 291046867.17
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.84
- Plasma Protein Binding
- 65.0
- 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
- 1.16
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -6769083.42
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -3.83
- 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
- -528236044936.3
- Rat (Acute)
- 3.45
- Rat (Chronic Oral)
- 1132.46
- Fathead Minnow
- 666785878.65
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 59411899649.27
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -33018.63
- Log(P)
- -2.89
- Log S
- -2.86
- Log(Vapor Pressure)
- -1956403212.43
- Melting Point
- 158.8
- pKa Acid
- -14255385.15
- pKa Basic
- -114672.31
No predicted protein targets found for this compound.