Silenegallisaponin A
- Family: Plantae - Caryophyllaceae
- Kingdom: Plantae
-
Class: Saponin
- Subclass: Triterpene Saponin
| Canonical Smiles | OC[C@@H]1O[C@H](O[C@H]2[C@@H](O[C@@H]([C@@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@H]([C@H]([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]2O[C@H](CC(=O)O)[C@H]([C@@H]([C@H]2O)O)O)(C)C)[C@H]([C@H]([C@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C55H88O25/c1-22-33(62)43(78-46-41(70)38(67)35(64)26(19-56)75-46)44(79-47-42(71)39(68)36(65)27(20-57)76-47)48(73-22)80-49(72)55-15-14-50(2,3)17-24(55)23-8-9-29-51(4)12-11-31(77-45-40(69)37(66)34(63)25(74-45)16-32(60)61)52(5,21-58)28(51)10-13-53(29,6)54(23,7)18-30(55)59/h8,22,24-31,33-48,56-59,62-71H,9-21H2,1-7H3,(H,60,61)/t22-,24+,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-/m1/s1 |
| InChIKey | DFJRWVGKZVGBFJ-FPNOCQMCSA-N |
| Formula | C55H88O25 |
| HBA | 24 |
| HBD | 15 |
| MW | 1149.28 |
| Rotatable Bonds | 13 |
| TPSA | 411.43 |
| LogP | -2.58 |
| Number Rings | 9 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 80 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.93 |
| Exact Mass | 1148.56 |
| 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: 1149.28 g/mol
SMILES: O1CCCCC1OC2CC(OCC2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC8CCCCO8
Level: 3
Mol. Weight: 1149.28 g/mol
SMILES: O1CCCCC1OC2C(OCCC2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC8CCCCO8
Level: 3
Mol. Weight: 1149.28 g/mol
SMILES: C1CCCC(CC2)C1C(CC3)C2C(CC4)C=3C(CCCC5)C45C(=O)OC6OCCC(OC7CCCCO7)C6OC8CCCCO8
Level: 3
Mol. Weight: 1149.28 g/mol
SMILES: O1CCCCC1OC2CC(OCC2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CCCC7
Level: 2
Mol. Weight: 1149.28 g/mol
SMILES: O1CCCCC1OC2C(OCCC2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CCCC7
Level: 2
Mol. Weight: 1149.28 g/mol
SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC7CCCCO7
Level: 2
Mol. Weight: 1149.28 g/mol
SMILES: O1CCCCC1OC2C(COCC2)OC3CCCCO3
Level: 2
Mol. Weight: 1149.28 g/mol
SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CCCC6
Level: 1
Mol. Weight: 1149.28 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6
Level: 1
Mol. Weight: 1149.28 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1149.28 g/mol
SMILES: C1COCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1149.28 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 1149.28 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 1149.28 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.34
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 2114451.040
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 276334430.01
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.800
- Plasma Protein Binding
- 66.93
- 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
- Non-Inhibitor
Excretion
- Clearance
- 1.100
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -6426902.830
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -3.670
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.050
- 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
- -501533729672.880
- Rat (Acute)
- 3.390
- Rat (Chronic Oral)
- 1075.350
- Fathead Minnow
- 633079513.670
- 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
- 56408629159.190
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- -31349.150
- Log(P)
- -3.6
- Log S
- -2.63
- Log(Vapor Pressure)
- -1857507575.72
- Melting Point
- 170.37
- pKa Acid
- -13534772.18
- pKa Basic
- -108875.15
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 3 | 0.7386 |