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Microphynolide B
- 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]1O)OC1OCC(C(C1O)O)O |
|---|---|
| InChI | InChI=1S/C17H24O11/c1-2-3-7-4-10(20)27-16(7)15(23)26-13-9(19)6-25-17(13,16)28-14-12(22)11(21)8(18)5-24-14/h7-9,11-14,18-19,21-22H,2-6H2,1H3/t7?,8?,9-,11?,12?,13+,14?,16?,17+/m0/s1 |
| InChIKey | HPVJEHSIXZEARJ-HWRNYDQHSA-N |
| Formula | C17H24O11 |
| HBA | 11 |
| HBD | 4 |
| MW | 404.37 |
| Rotatable Bonds | 4 |
| TPSA | 161.21 |
| LogP | -2.44 |
| Number Rings | 4 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 28 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.88 |
| Exact Mass | 404.13 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Thymelaea microphylla | Thymelaeaceae | Plantae | 224056 |
Showing of synonyms
Microphynolide B
No compound-protein relationship available.
SMILES: O=C(O1)CCC12C3(C(CCO3)OC2=O)OC4CCCCO4
Level: 1
Mol. Weight: 404.37 g/mol
SMILES: O=C1OC(CCO2)C2C13CCC(=O)O3
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)
- -5.35
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -4.75
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.6
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.61
- Plasma Protein Binding
- 36.78
- 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
- 4.19
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.65
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.02
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.41
- 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
- -11.44
- Rat (Acute)
- 2.22
- Rat (Chronic Oral)
- 2.91
- Fathead Minnow
- 3.34
- 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
- 423.83
- Hydration Free Energy
- -9.33
- Log(D) at pH=7.4
- 0.23
- Log(P)
- -0.98
- Log S
- -1.35
- Log(Vapor Pressure)
- -11.58
- Melting Point
- 144.07
- pKa Acid
- 5.64
- pKa Basic
- 2.51
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Isoleucine--tRNA ligase | P56690 | SYI_THET8 | Thermus thermophilus | 3 | 0.7910 |
| Beta-amylase | P16098 | AMYB_HORVU | Hordeum vulgare | 4 | 0.7536 |
| Ascorbate-specific PTS system EIIC component | P39301 | ULAA_ECOLI | Escherichia coli | 3 | 0.7525 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.7011 |