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Ganoderic acid AW2
- Family: Plantae - Ganodermataceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Triterpene
| Canonical Smiles | OC[C@@]1(C)C(=O)CC[C@]2([C@H]1CC(=O)C1=C2C(=O)C[C@]2([C@@]1(C)[C@H](O)C[C@@H]2C(CC/C=C(/C(=O)O)\C)(O)C)C)C |
|---|---|
| InChI | InChI=1S/C30H42O8/c1-16(25(36)37)8-7-10-29(5,38)20-13-22(35)30(6)24-17(32)12-19-26(2,11-9-21(34)27(19,3)15-31)23(24)18(33)14-28(20,30)4/h8,19-20,22,31,35,38H,7,9-15H2,1-6H3,(H,36,37)/b16-8+/t19-,20+,22-,26+,27-,28-,29?,30+/m1/s1 |
| InChIKey | JNKJEZZKDSPGJY-FMIOHKFKSA-N |
| Formula | C30H42O8 |
| HBA | 7 |
| HBD | 4 |
| MW | 530.66 |
| Rotatable Bonds | 6 |
| TPSA | 149.2 |
| LogP | 3.17 |
| Number Rings | 4 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 38 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.73 |
| Exact Mass | 530.29 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Ganoderma sp | Ganodermataceae | Plantae | 1869158 |
Showing of synonyms
Ganoderic acid AW2
No compound-protein relationship available.
SMILES: C1CCC(C12)CC(=O)C3=C2C(=O)CC4C3CCC(=O)C4
Level: 0
Mol. Weight: 530.66 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.48
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -5.12
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.62
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.99
- Plasma Protein Binding
- 102.52
- 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
- Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 7.58
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -2.95
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.76
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 3.5
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Toxic
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -599.71
- Rat (Acute)
- 2.31
- Rat (Chronic Oral)
- 2.21
- Fathead Minnow
- 4.02
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 550.28
- Hydration Free Energy
- -3.3
- Log(D) at pH=7.4
- 0.83
- Log(P)
- 1.92
- Log S
- -3.46
- Log(Vapor Pressure)
- -11.68
- Melting Point
- 213.21
- pKa Acid
- 3.62
- pKa Basic
- 2.95
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Branched-chain-amino-acid aminotransferase, mitochondrial | O15382 | BCAT2_HUMAN | Homo sapiens | 3 | 0.8627 |
| Methylketone synthase I | E0YCS2 | E0YCS2_SOLHA | Solanum habrochaites | 3 | 0.8488 |
| Liver carboxylesterase 1 | P23141 | EST1_HUMAN | Homo sapiens | 3 | 0.8422 |
| Deacetoxycephalosporin C synthase | P18548 | CEFE_STRCL | Streptomyces clavuligerus | 3 | 0.7973 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 3 | 0.7961 |
| Camphor 5-monooxygenase | P00183 | CPXA_PSEPU | Pseudomonas putida | 4 | 0.7225 |
| Fatty acid-binding protein 10-A, liver basic | Q9I8L5 | FA10A_DANRE | Danio rerio | 3 | 0.7209 |
| N-acyl homoserine lactonase AiiA | P0CJ63 | AHLLA_BACTK | Bacillus thuringiensis subsp. kurstaki | 3 | 0.7101 |
| Phosphotriesterase | Q5KZU5 | Q5KZU5_GEOKA | Geobacillus kaustophilus | 3 | 0.7096 |
| Corticosteroid-binding globulin | P08185 | CBG_HUMAN | Homo sapiens | 3 | 0.7077 |