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Isolinariin E
- Family: Plantae - Plantaginaceae
- Kingdom: Plantae
-
Class: Flavonoid
- Subclass: Flavone Glycoside
| Canonical Smiles | OCC1O[C@@H](O[C@@H]2OC=C[C@@]3([C@H]2[C@@]2(C)O[C@H]2[C@H]3OC(=O)C=C(C)C)O)[C@H](C([C@@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C20H28O11/c1-8(2)6-10(22)29-16-15-19(3,31-15)14-18(27-5-4-20(14,16)26)30-17-13(25)12(24)11(23)9(7-21)28-17/h4-6,9,11-18,21,23-26H,7H2,1-3H3/t9?,11-,12?,13+,14-,15+,16-,17+,18+,19-,20+/m1/s1 |
| InChIKey | BECAVLJYAAGDOW-GGBCHNQXSA-N |
| Formula | C20H28O11 |
| HBA | 11 |
| HBD | 5 |
| MW | 444.43 |
| Rotatable Bonds | 5 |
| TPSA | 167.67 |
| LogP | -1.93 |
| Number Rings | 4 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 31 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.75 |
| Exact Mass | 444.16 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Linaria reflexa | Plantaginaceae | Plantae | 1070263 |
Showing of synonyms
Isolinariin E
No compound-protein relationship available.
SMILES: C12C(O2)CC3C1C(OC=C3)OC4CCCCO4
Level: 1
Mol. Weight: 444.43 g/mol
SMILES: C12C(O2)CC3C1COC=C3
Level: 0
Mol. Weight: 444.43 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 444.43 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.37
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.86
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.75
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.78
- Plasma Protein Binding
- 29.07
- 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
- Non-Inhibitor
Excretion
- Clearance
- 5.79
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.67
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.09
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 4.84
- 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
- -50.17
- Rat (Acute)
- 2.78
- Rat (Chronic Oral)
- 3.18
- Fathead Minnow
- 3.88
- 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
- 468.56
- Hydration Free Energy
- -5.66
- Log(D) at pH=7.4
- -0.75
- Log(P)
- -0.68
- Log S
- -1.58
- Log(Vapor Pressure)
- -12.76
- Melting Point
- 123.36
- pKa Acid
- 5.77
- pKa Basic
- 2.32
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.8981 |
| 11-beta-hydroxysteroid dehydrogenase 1 | P28845 | DHI1_HUMAN | Homo sapiens | 3 | 0.8589 |
| Aldos-2-ulose dehydratase | P84193 | AUD_PHACH | Phanerodontia chrysosporium | 3 | 0.7339 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7113 |