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Oleoside 11-methyloleoside
- Family: Plantae - Oleaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Secoiridoid Glucoside
| Canonical Smiles | OC[C@@H]1OC(OC2OC=C([C@@H](/C/2=C/C)CC(=O)O)C(=O)OC)[C@H]([C@@H]([C@H]1O)OC(=O)C1=COC(/C(=C\C)/[C@H]1CC(=O)O)OC1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)O |
|---|---|
| InChI | InChI=1S/C33H44O21/c1-4-12-14(6-20(36)37)16(28(45)47-3)10-48-31(12)54-33-26(44)27(23(41)19(9-35)51-33)52-29(46)17-11-49-30(13(5-2)15(17)7-21(38)39)53-32-25(43)24(42)22(40)18(8-34)50-32/h4-5,10-11,14-15,18-19,22-27,30-35,40-44H,6-9H2,1-3H3,(H,36,37)(H,38,39)/b12-4-,13-5-/t14-,15-,18+,19+,22+,23+,24-,25+,26+,27-,30?,31?,32?,33?/m1/s1 |
| InChIKey | LVQWSJLRSMOALG-VVEMHLHGSA-N |
| Formula | C33H44O21 |
| HBA | 19 |
| HBD | 9 |
| MW | 776.69 |
| Rotatable Bonds | 13 |
| TPSA | 324.19 |
| LogP | -3.1 |
| Number Rings | 4 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 54 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.64 |
| Exact Mass | 776.24 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Olea europaea | Oleaceae | Plantae | 4146 |
Showing of synonyms
Oleoside 11-methyloleoside
- Ben Mansour A, Porter EA, et al. (2015). Phenolic profile characterization of Chemlali olive stones by liquid chromatography-ion trap mass spectrometry. Journal of Agricultural and Food Chemistry,2015,63(7),1990-1995. [View]
No compound-protein relationship available.
SMILES: C1C=COC(C1=C)OC(OCC2)CC2OC(=O)C3=COC(C(=C)C3)OC4CCCCO4
Level: 3
Mol. Weight: 776.69 g/mol
SMILES: C=C(C1)COC=C1C(=O)OC2CC(OCC2)OC(C3=C)OC=CC3
Level: 2
Mol. Weight: 776.69 g/mol
SMILES: C1COCCC1OC(=O)C2=COC(C(=C)C2)OC3CCCCO3
Level: 2
Mol. Weight: 776.69 g/mol
SMILES: C=C(C1)COC=C1C(=O)OC2CCOCC2
Level: 1
Mol. Weight: 776.69 g/mol
SMILES: C1C=COC(C1=C)OC2CCCCO2
Level: 1
Mol. Weight: 776.69 g/mol
SMILES: C=C1CC=COC1
Level: 0
Mol. Weight: 776.69 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 776.69 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.28
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 0.11
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 950.61
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.6
- Plasma Protein Binding
- 65.63
- 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
- 3.4
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- -25.37
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.47
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 6.16
- 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
- -1737032.01
- Rat (Acute)
- 2.12
- Rat (Chronic Oral)
- 4.45
- Fathead Minnow
- 2198.57
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 189775.62
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -1.48
- Log(P)
- -2.77
- Log S
- -1.59
- Log(Vapor Pressure)
- -6199.71
- Melting Point
- 193.2
- pKa Acid
- -14.34
- pKa Basic
- 1.48
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 | P28845 | DHI1_HUMAN | Homo sapiens | 3 | 0.8368 |
| 11-beta-hydroxysteroid dehydrogenase 1 | P28845 | DHI1_HUMAN | Homo sapiens | 3 | 0.8368 |
| Probable nicotinate-nucleotide adenylyltransferase | Q9HX21 | NADD_PSEAE | Pseudomonas aeruginosa | 3 | 0.7138 |
| Probable nicotinate-nucleotide adenylyltransferase | Q9HX21 | NADD_PSEAE | Pseudomonas aeruginosa | 3 | 0.7138 |