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Ficusoside
- Family: Plantae - Moraceae
- Kingdom: Plantae
- Class: Celamide
| Canonical Smiles | CCCCCCCCCCCCCCCC(C(C(NC(=O)C(CCCCCCC/C=C\CCCCCCCCCCCC)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O |
|---|---|
| InChI | InChI=1S/C48H93NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(52)47(57)49-39(38-58-48-46(56)45(55)44(54)42(37-50)59-48)43(53)40(51)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h21-22,39-46,48,50-56H,3-20,23-38H2,1-2H3,(H,49,57)/b22-21-/t39?,40?,41?,42-,43?,44-,45+,46-,48-/m1/s1 |
| InChIKey | CFFINJBSYKAYQJ-ZXQNCWIGSA-N |
| Formula | C48H93NO10 |
| HBA | 10 |
| HBD | 8 |
| MW | 844.27 |
| Rotatable Bonds | 41 |
| TPSA | 189.17 |
| LogP | 8.45 |
| Number Rings | 1 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 59 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.94 |
| Exact Mass | 843.68 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Ficus elastica | Moraceae | Plantae | 182112 |
Showing of synonyms
Ficusoside
Pubchem:
102342367
No compound-protein relationship available.
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 844.27 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.73
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 69.42
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 9830.66
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 1.24
- Plasma Protein Binding
- 72.82
- 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
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- -0.19
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- -227.45
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.15
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.87
- 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
- -17845747.09
- Rat (Acute)
- 2.54
- Rat (Chronic Oral)
- 4.27
- Fathead Minnow
- 22534.79
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 2004328.82
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 5.15
- Log(P)
- 13.1
- Log S
- -5.64
- Log(Vapor Pressure)
- -65868.43
- Melting Point
- 64.41
- pKa Acid
- -417.32
- pKa Basic
- 8.22
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Nuclear receptor subfamily 5 group A member 2 | O00482 | NR5A2_HUMAN | Homo sapiens | 4 | 0.9007 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.8829 |
| beta-glucosidase | Q92AS9 | Q92AS9_LISIN | Listeria innocua serovar 6a | 3 | 0.7530 |
| Procathepsin L | P07711 | CATL1_HUMAN | Homo sapiens | 4 | 0.7111 |