Scabiostellatoside G
- Family: Plantae - Caprifoliaceae
- Kingdom: Plantae
-
Class: Saponin
- Subclass: Triterpenoid Saponin
| Canonical Smiles | OCC1O[C@@H](OCC2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@@H]([C@@]5(C)CO)O[C@@H]5OC[C@]([C@@H](C5O[C@@H]5OC(CO)[C@H](C([C@@H]5O)O)O)O)(O)C(=O)O)[C@@H]4CC(CC3)(C)C)C)[C@H](C([C@@H]2O)O)O)[C@H](C([C@@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C54H86O25/c1-48(2)13-15-53(47(70)79-44-39(66)36(63)33(60)27(76-44)20-72-42-37(64)34(61)31(58)25(18-55)74-42)16-14-51(5)23(24(53)17-48)7-8-29-49(3)11-10-30(50(4,21-57)28(49)9-12-52(29,51)6)77-45-40(41(67)54(71,22-73-45)46(68)69)78-43-38(65)35(62)32(59)26(19-56)75-43/h7,24-45,55-67,71H,8-22H2,1-6H3,(H,68,69)/t24-,25?,26?,27?,28+,29+,30-,31+,32+,33+,34?,35?,36?,37-,38-,39-,40?,41+,42+,43-,44-,45-,49-,50-,51+,52+,53-,54+/m0/s1 |
| InChIKey | WYYJHWVSFNECKJ-QNYNIYTNSA-N |
| Formula | C54H86O25 |
| HBA | 24 |
| HBD | 15 |
| MW | 1135.26 |
| Rotatable Bonds | 13 |
| TPSA | 411.43 |
| LogP | -2.97 |
| Number Rings | 9 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 79 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.93 |
| Exact Mass | 1134.55 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Scabiosa stellata | Caprifoliaceae | Plantae | 596806 |
Showing of synonyms
No compound-protein relationship available.
SMILES: O1CCCCC1OCC2CCCC(O2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC(OCCC8)C8OC9CCCCO9
Level: 4
Mol. Weight: 1135.26 g/mol
SMILES: O1CCCCC1OCC2CCCC(O2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC8CCCCO8
Level: 3
Mol. Weight: 1135.26 g/mol
SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(OCCC7)C7OC8CCCCO8
Level: 3
Mol. Weight: 1135.26 g/mol
SMILES: C1CCCC(CC2)C1C(CC3)C2C(CC4)C=3C(CCCC5)C45C(=O)OC(O6)CCCC6COC7CCCCO7
Level: 2
Mol. Weight: 1135.26 g/mol
SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC7CCCCO7
Level: 2
Mol. Weight: 1135.26 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCCC6)C6OC7CCCCO7
Level: 2
Mol. Weight: 1135.26 g/mol
SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CCCC6
Level: 1
Mol. Weight: 1135.26 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6
Level: 1
Mol. Weight: 1135.26 g/mol
SMILES: O1CCCCC1COC2CCCCO2
Level: 1
Mol. Weight: 1135.26 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1135.26 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 1135.26 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 1135.26 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.3
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 2372248.43
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 310025829.56
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.95
- Plasma Protein Binding
- 60.09
- 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
- 1.39
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -7210492.22
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -3.71
- 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
- -562681929687.65
- Rat (Acute)
- 3.26
- Rat (Chronic Oral)
- 1207.47
- Fathead Minnow
- 710265775.86
- 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
- 63286118419.05
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -35173.3
- Log(P)
- -4.01
- Log S
- -1.98
- Log(Vapor Pressure)
- -2083979582.83
- Melting Point
- 178.15
- pKa Acid
- -15184987.27
- pKa Basic
- -122150.68
No predicted protein targets found for this compound.