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3-O-beta-D-fucopyranosylsaikogenin F
- Family: Plantae - Scrophulariaceae
- Kingdom: Plantae
-
Class: Saponin
- Subclass: Saikosaponin
| Canonical Smiles | OC[C@]1(C)[C@H](CC[C@]2(C1CC[C@@]1(C2C=C[C@]23[C@@]1(C)C[C@H](O)[C@@]1(C3CC(CC1)(C)C)CO2)C)C)OC1OC(C)C(C(C1O)O)O |
|---|---|
| InChI | InChI=1S/C36H58O8/c1-20-26(39)27(40)28(41)29(43-20)44-25-10-11-31(4)21(32(25,5)18-37)8-12-33(6)22(31)9-13-36-23-16-30(2,3)14-15-35(23,19-42-36)24(38)17-34(33,36)7/h9,13,20-29,37-41H,8,10-12,14-19H2,1-7H3/t20?,21?,22?,23?,24-,25-,26?,27?,28?,29?,31-,32-,33+,34-,35+,36-/m0/s1 |
| InChIKey | WSSVJIGMYVWUJL-NIIXKCTOSA-N |
| Formula | C36H58O8 |
| HBA | 8 |
| HBD | 5 |
| MW | 618.85 |
| Rotatable Bonds | 3 |
| TPSA | 128.84 |
| LogP | 3.95 |
| Number Rings | 7 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 44 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.94 |
| Exact Mass | 618.41 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Celsia roripifolia | Scrophulariaceae | Plantae | 3075785 |
Showing of synonyms
3-O-beta-D-fucopyranosylsaikogenin F
No compound-protein relationship available.
SMILES: C1CCCC(C1C234)(CO4)CCC3C5C(C=C2)C6C(CC5)CC(CC6)OC7CCCCO7
Level: 1
Mol. Weight: 618.85 g/mol
SMILES: C1CCCC(C1C234)(CO4)CCC3C5C(C=C2)C6C(CC5)CCCC6
Level: 0
Mol. Weight: 618.85 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 618.85 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.46
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -5.0
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 11.83
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.9
- Plasma Protein Binding
- 90.32
- 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
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 2.63
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.66
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -2.09
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 6.61
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -25129.84
- Rat (Acute)
- 3.57
- Rat (Chronic Oral)
- 3.03
- Fathead Minnow
- 47.05
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 868.63
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 4.84
- Log(P)
- 3.94
- Log S
- -4.74
- Log(Vapor Pressure)
- -12.95
- Melting Point
- 245.9
- pKa Acid
- 7.99
- pKa Basic
- 7.61
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Aldos-2-ulose dehydratase | P84193 | AUD_PHACH | Phanerodontia chrysosporium | 3 | 0.7052 |