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Pinofuranoxin B
- 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-FDNPDWEVSA-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 B
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)
- -5.06
- 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
- -3.22
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.07
- Plasma Protein Binding
- 3.09
- 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
- 8.42
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.15
- 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
- 4.6
- 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
- 0.37
- Rat (Acute)
- 2.75
- Rat (Chronic Oral)
- 1.77
- Fathead Minnow
- 3.98
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Toxic
General Properties
- Boiling Point
- 289.66
- Hydration Free Energy
- -10.17
- Log(D) at pH=7.4
- -1.27
- Log(P)
- -0.5
- Log S
- -0.63
- Log(Vapor Pressure)
- -4.28
- Melting Point
- 74.87
- pKa Acid
- 5.24
- pKa Basic
- 1.89
Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
---|---|---|---|---|---|
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | P04191 | AT2A1_RABIT | Oryctolagus cuniculus | 3 | 0.9116 |
Reaction center protein L chain | P0C0Y7 | RCEH_RHOSH | Rhodobacter sphaeroides | 3 | 0.8380 |
CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 3 | 0.7940 |
Nuclear receptor subfamily 1 group I member 2 | O75469 | NR1I2_HUMAN | Homo sapiens | 3 | 0.7778 |
ADP-ribosylation factor 1 | P84080 | ARF1_BOVIN | Bos taurus | 3 | 0.7678 |
Beta-1 adrenergic receptor | P07700 | ADRB1_MELGA | Meleagris gallopavo | 2 | 0.7558 |
Fatty acid-binding protein 10-A, liver basic | Q9I8L5 | FA10A_DANRE | Danio rerio | 2 | 0.7422 |
Transcriptional activator, LuxR/UhpA family of regulators | Q7NQP7 | Q7NQP7_CHRVO | Chromobacterium violaceum | 3 | 0.7400 |
Mycinamicin III 3''-O-methyltransferase | Q49492 | MYCF_MICGR | Micromonospora griseorubida | 2 | 0.7288 |
Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7167 |
Nuclear receptor ROR-beta | P45446 | RORB_RAT | Rattus norvegicus | 2 | 0.7052 |
3',5'-cyclic-AMP phosphodiesterase 4D | Q08499 | PDE4D_HUMAN | Homo sapiens | 3 | 0.7016 |