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Episphaeropsidone
- Family: Fungi - Cypress
- Kingdom: Fungi
-
Class: Terpenoid
- Subclass: Diterpenoid
| Canonical Smiles | COC1=CC(=O)[C@H]2[C@@H]([C@H]1O)O2 |
|---|---|
| InChI | InChI=1S/C7H8O4/c1-10-4-2-3(8)6-7(11-6)5(4)9/h2,5-7,9H,1H3/t5-,6-,7+/m0/s1 |
| InChIKey | DMSMEGJRXZJGIS-LYFYHCNISA-N |
| Formula | C7H8O4 |
| HBA | 4 |
| HBD | 1 |
| MW | 156.14 |
| Rotatable Bonds | 1 |
| TPSA | 59.06 |
| LogP | -0.77 |
| 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 | Sphaeropsis sapinea | Cypress | Fungi | 66738 |
Showing of synonyms
Episphaeropsidone
Epispaeropsidone
(1R,5R,6R)-5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
(1R,5R,6R)-5-hydroxy-4-methoxy-7-oxabicyclo(4.1.0)hept-3-en-2-one
CHEBI:205194
No compound-protein relationship available.
SMILES: C12C(O2)CC=CC1=O
Level: 0
Mol. Weight: 156.14 g/mol
Antifungal
Absorption
- Caco-2 (logPapp)
- -5.1
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.810
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.91
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- -0.070
- Plasma Protein Binding
- -5.24
- 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
- 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
- 9.520
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.210
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.280
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.510
- 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
- 0.010
- Rat (Acute)
- 2.720
- Rat (Chronic Oral)
- 1.960
- Fathead Minnow
- 3.310
- 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
- 268.230
- Hydration Free Energy
- -10.750
- Log(D) at pH=7.4
- -2.110
- Log(P)
- -0.97
- Log S
- -0.02
- Log(Vapor Pressure)
- -3.5
- Melting Point
- 88.35
- pKa Acid
- 5.23
- pKa Basic
- 1.29
No predicted protein targets found for this compound.