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Terremutin
- Family: Fungi - Trichocomaceae
- Kingdom: Fungi
-
Class: Quinone
- Subclass: Dihydrotoluquinone
| Canonical Smiles | OC1=C(C)C(=O)[C@@H]2[C@H]([C@@H]1O)O2 |
|---|---|
| InChI | InChI=1S/C7H8O4/c1-2-3(8)5(10)7-6(11-7)4(2)9/h5-8,10H,1H3/t5-,6-,7+/m1/s1 |
| InChIKey | AEEKMAKCLFHLPJ-QYNIQEEDSA-N |
| Formula | C7H8O4 |
| HBA | 4 |
| HBD | 2 |
| MW | 156.14 |
| Rotatable Bonds | 0 |
| TPSA | 70.06 |
| LogP | -0.47 |
| Number Rings | 2 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.57 |
| Exact Mass | 156.04 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Aspergillus ochraceus | Trichocomaceae | Fungi | 40380 |
Showing of synonyms
Terremutin
18746-82-2
7-Oxabicyclo(4.1.0)hept-3-en-2-one, 4,5-dihydroxy-3-methyl-
7-Oxabicyclo(4.1.0)hept-3-en-2-one, 4,5-dihydroxy-3-methyl-, (1S-(1-alpha,5-beta,6-alpha))-
DTXSID70940207
2,5-Dihydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-4-en-3-one
(1S,5S,6S)-4,5-dihydroxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
(1R,6alpha)-4,5alpha-Dihydroxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
- 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:
20407246
Cas:
18746-82-2
No compound-protein relationship available.
SMILES: C12C(O2)CC=CC1=O
Level: 0
Mol. Weight: 156.14 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.04
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.65
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.02
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.08
- Plasma Protein Binding
- -1.61
- 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
- 10.45
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.28
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.65
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.4
- 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
- 0.55
- Rat (Acute)
- 2.4
- Rat (Chronic Oral)
- 2.22
- Fathead Minnow
- 3.24
- 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
- 305.34
- Hydration Free Energy
- -13.23
- Log(D) at pH=7.4
- -2.22
- Log(P)
- -0.92
- Log S
- -0.05
- Log(Vapor Pressure)
- -5.81
- Melting Point
- 144.14
- pKa Acid
- 4.81
- pKa Basic
- 2.02
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Macrophage metalloelastase | P39900 | MMP12_HUMAN | Homo sapiens | 3 | 0.9115 |