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Pinofuranoxin A
- Family: Fungi - Botryosphaeriaceae
- Kingdom: Fungi
- Class: Lignan
| Canonical Smiles | C[C@H]1O[C@@H]1/C=C\1/C(=O)O[C@H]([C@@H]1O)C |
|---|---|
| InChI | InChI=1S/C9H12O4/c1-4-7(12-4)3-6-8(10)5(2)13-9(6)11/h3-5,7-8,10H,1-2H3/b6-3+/t4-,5+,7-,8+/m1/s1 |
| InChIKey | NZHUZJZSNIAAJL-SCQRWPESSA-N |
| Formula | C9H12O4 |
| HBA | 4 |
| HBD | 1 |
| MW | 184.19 |
| Rotatable Bonds | 1 |
| TPSA | 59.06 |
| LogP | 0.01 |
| Number Rings | 2 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.67 |
| Exact Mass | 184.07 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Diplodia sapinea | Botryosphaeriaceae | Fungi | — |
Showing of synonyms
Pinofuranoxin A
HY-N9994
CS-0227208
Pubchem:
162642294
No compound-protein relationship available.
SMILES: O1CC1C=C2C(=O)OCC2
Level: 1
Mol. Weight: 184.19 g/mol
SMILES: C=C1C(=O)OCC1
Level: 0
Mol. Weight: 184.19 g/mol
SMILES: C1CO1
Level: 0
Mol. Weight: 184.19 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.05
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.26
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.21
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.07
- Plasma Protein Binding
- 3.16
- 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
- 8.43
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.14
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.03
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.63
- 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
- 0.41
- Rat (Acute)
- 2.73
- Rat (Chronic Oral)
- 1.76
- Fathead Minnow
- 4.0
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Toxic
General Properties
- Boiling Point
- 289.23
- Hydration Free Energy
- -10.18
- Log(D) at pH=7.4
- -1.28
- Log(P)
- -0.34
- Log S
- -0.63
- Log(Vapor Pressure)
- -4.26
- Melting Point
- 80.18
- pKa Acid
- 5.25
- pKa Basic
- 1.86
| 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 | 0.8250 |
| Nuclear receptor subfamily 1 group I member 2 | O75469 | NR1I2_HUMAN | Homo sapiens | 3 | 0.7917 |
| Phosphotriesterase | Q5KZU5 | Q5KZU5_GEOKA | Geobacillus kaustophilus | 3 | 0.7378 |
| Prolyl tripeptidyl peptidase | Q7MUW6 | PTP_PORGI | Porphyromonas gingivalis | 2 | 0.7138 |
| 11-beta-hydroxysteroid dehydrogenase 1 | P28845 | DHI1_HUMAN | Homo sapiens | 2 | 0.7114 |
| Beta-1 adrenergic receptor | P07700 | ADRB1_MELGA | Meleagris gallopavo | 2 | 0.7105 |
| Peptidyl-prolyl cis-trans isomerase FKBP1A | P62942 | FKB1A_HUMAN | Homo sapiens | 3 | 0.7066 |