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Terredionol
- Family: Fungi - Trichocomaceae
- Kingdom: Fungi
-
Class: Quinone
- Subclass: Dihydrotoluquinone
| Canonical Smiles | OC1=C(C)C(=O)C(CC1O)O |
|---|---|
| InChI | InChI=1S/C7H10O4/c1-3-6(10)4(8)2-5(9)7(3)11/h4-5,8-10H,2H2,1H3 |
| InChIKey | FSNFAWQNUAVIBX-UHFFFAOYSA-N |
| Formula | C7H10O4 |
| HBA | 4 |
| HBD | 3 |
| MW | 158.15 |
| Rotatable Bonds | 0 |
| TPSA | 77.76 |
| LogP | -0.49 |
| Number Rings | 1 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.57 |
| Exact Mass | 158.06 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Aspergillus ochraceus | Trichocomaceae | Fungi | 40380 |
Showing of synonyms
Terredionol
- Attia E, Farouk H, et al. (2020). Antimicrobial and extracellular oxidative enzyme activities of endophytic fungi isolated from alfalfa (Medicago sativa) assisted by metabolic profiling. South African Journal of Botany,2020,134,156-162. [View]
Pubchem:
78063945
No compound-protein relationship available.
SMILES: O=C1C=CCCC1
Level: 0
Mol. Weight: 158.15 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.96
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.33
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.5
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.33
- Plasma Protein Binding
- 4.11
- 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
- 3.21
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.58
- Biodegradation
- Toxic
- Carcinogenesis
- Toxic
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 2.04
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 3.77
- Micronucleos
- Safe
- 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
- 1.69
- Rat (Acute)
- 0.94
- Rat (Chronic Oral)
- 2.63
- Fathead Minnow
- 2.61
- 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
- 308.79
- Hydration Free Energy
- -17.87
- Log(D) at pH=7.4
- -1.08
- Log(P)
- -1.31
- Log S
- 0.13
- Log(Vapor Pressure)
- -6.66
- Melting Point
- 149.99
- pKa Acid
- 7.52
- pKa Basic
- 3.97
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Trichothecene 15-O-acetyltransferase TRI3 | Q9C1B7 | TRI3_FUSSP | Fusarium sporotrichioides | 3 | 0.9266 |
| Liver carboxylesterase 1 | P23141 | EST1_HUMAN | Homo sapiens | 3 | 0.8473 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 3 | 0.8374 |
| Glucosidase II subunit alpha | Q9STC1 | Q9STC1_GRALE | Gracilariopsis lemaneiformis | 3 | 0.8030 |
| ADP-ribosylation factor 1 | P84077 | ARF1_HUMAN | Homo sapiens | 2 | 0.7367 |
| Reaction center protein L chain | P0C0Y7 | RCEH_RHOSH | Rhodobacter sphaeroides | 3 | 0.7121 |