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Microphynolide A
- Family: Plantae - Thymelaeaceae
- Kingdom: Plantae
-
Class: Lignan
- Subclass: Spiro-Lignan Glucoside
| Canonical Smiles | CCCC1CC(=O)OC21C(=O)O[C@H]1[C@@]2(OC[C@@H]1OC(=O)C)OC1OCC(C(C1O)O)O |
|---|---|
| InChI | InChI=1S/C19H26O12/c1-3-4-9-5-12(22)30-18(9)17(25)29-15-11(28-8(2)20)7-27-19(15,18)31-16-14(24)13(23)10(21)6-26-16/h9-11,13-16,21,23-24H,3-7H2,1-2H3/t9?,10?,11-,13?,14?,15+,16?,18?,19+/m0/s1 |
| InChIKey | NNHSARDOBHGRIF-NEPLKNDWSA-N |
| Formula | C19H26O12 |
| HBA | 12 |
| HBD | 3 |
| MW | 446.41 |
| Rotatable Bonds | 5 |
| TPSA | 167.28 |
| LogP | -1.87 |
| Number Rings | 4 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 31 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.84 |
| Exact Mass | 446.14 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Thymelaea microphylla | Thymelaeaceae | Plantae | 224056 |
Showing of synonyms
Microphynolide A
No compound-protein relationship available.
SMILES: O=C(O1)CCC12C3(C(CCO3)OC2=O)OC4CCCCO4
Level: 1
Mol. Weight: 446.41 g/mol
SMILES: O=C1OC(CCO2)C2C13CCC(=O)O3
Level: 0
Mol. Weight: 446.41 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 446.41 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.38
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -4.62
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.91
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.59
- Plasma Protein Binding
- 40.92
- 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
- 5.45
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.47
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.35
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.5
- Micronucleos
- Toxic
- 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
- -48.08
- Rat (Acute)
- 2.43
- Rat (Chronic Oral)
- 2.66
- Fathead Minnow
- 3.91
- 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
- 426.02
- Hydration Free Energy
- -4.86
- Log(D) at pH=7.4
- 0.35
- Log(P)
- -0.41
- Log S
- -1.6
- Log(Vapor Pressure)
- -10.73
- Melting Point
- 135.63
- pKa Acid
- 5.68
- pKa Basic
- 1.13
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial | Q0QF01 | SDHA_PIG | Sus scrofa | 3 | 0.7217 |