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Macrophylloside
- Family: Plantae - Rubiaceae
- Kingdom: Plantae
-
Class: Flavonoid
- Subclass: Flavone Glucoside
| Canonical Smiles | OC[C@@H]1O[C@H](OC2O[C@H]3OC[C@]4(C2C([C@@H]3C(=O)OC)C=C4)O)[C@H]([C@@H]([C@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C17H24O11/c1-24-13(22)8-6-2-3-17(23)5-25-14(8)27-15(9(6)17)28-16-12(21)11(20)10(19)7(4-18)26-16/h2-3,6-12,14-16,18-21,23H,4-5H2,1H3/t6?,7-,8+,9?,10-,11+,12-,14+,15?,16+,17+/m0/s1 |
| InChIKey | YFEOPJWHUMIDGW-PZEGGROTSA-N |
| Formula | C17H24O11 |
| HBA | 11 |
| HBD | 5 |
| MW | 404.37 |
| Rotatable Bonds | 4 |
| TPSA | 164.37 |
| LogP | -3.16 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 28 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.82 |
| Exact Mass | 404.13 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Canthium multiflorum | Rubiaceae | Plantae | 271244 |
Showing of synonyms
Macrophylloside
Pubchem:
101118343
No compound-protein relationship available.
SMILES: C12C3C=CC1COC(C3)OC2OC4CCCCO4
Level: 1
Mol. Weight: 404.37 g/mol
SMILES: C1=CC(C2C13)COC(C3)OC2
Level: 0
Mol. Weight: 404.37 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 404.37 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.68
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -5.040
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.26
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.650
- Plasma Protein Binding
- 42.75
- 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
- Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 2.850
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -2.370
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.840
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.530
- 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
- -13.600
- Rat (Acute)
- 2.900
- Rat (Chronic Oral)
- 3.330
- Fathead Minnow
- 3.310
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 433.550
- Hydration Free Energy
- -11.810
- Log(D) at pH=7.4
- -0.630
- Log(P)
- -1.86
- Log S
- -1.21
- Log(Vapor Pressure)
- -13.32
- Melting Point
- 163.92
- pKa Acid
- 5.61
- pKa Basic
- 3.17