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Bafouoside B
- Family: Plantae - Araliaceae
- Kingdom: Plantae
-
Class: Saponin
- Subclass: Triterpenoid Saponin
| Canonical Smiles | C1[C@@H]([C@@]([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@@](CC2)(CC[C@H]([C@@H]1C)C)C(=O)O)C)C)C)(C)CO)O[C@H]1C([C@H]([C@@H](C(O1)CO)O)O)O |
|---|---|
| InChI | InChI=1S/C36H58O9/c1-19-9-14-36(31(42)43)16-15-34(5)21(26(36)20(19)2)7-8-24-32(3)12-11-25(33(4,18-38)23(32)10-13-35(24,34)6)45-30-29(41)28(40)27(39)22(17-37)44-30/h7,19-20,22-30,37-41H,8-18H2,1-6H3,(H,42,43)/t19-,20+,22?,23-,24-,25+,26+,27-,28+,29?,30+,32+,33+,34-,35-,36+/m1/s1 |
| InChIKey | SHSTYRBKXWDVCB-QSIYERNWSA-N |
| Formula | C36H58O9 |
| HBA | 8 |
| HBD | 6 |
| MW | 634.85 |
| Rotatable Bonds | 5 |
| TPSA | 156.91 |
| LogP | 3.89 |
| Number Rings | 6 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 45 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.92 |
| Exact Mass | 634.41 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Schefflera mannii | Araliaceae | Plantae | 2043144 |
Showing of synonyms
Bafouoside B
No compound-protein relationship available.
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6
Level: 1
Mol. Weight: 634.85 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 634.85 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 634.85 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.74
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -5.18
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 18.1
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 1.06
- Plasma Protein Binding
- 104.14
- 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
- Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 2.4
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -4.2
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.43
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 6.55
- Micronucleos
- Safe
- 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
- -34312.5
- Rat (Acute)
- 2.89
- Rat (Chronic Oral)
- 3.49
- Fathead Minnow
- 58.56
- 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
- 1102.96
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 3.32
- Log(P)
- 4.03
- Log S
- -3.89
- Log(Vapor Pressure)
- -20.7
- Melting Point
- 237.54
- pKa Acid
- 4.35
- pKa Basic
- 6.97