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9alpha-isovaleryloxyludovicin A
- Family: Plantae - Asteraceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Sesquiterpene Lactone
| Canonical Smiles | CC(CC(=O)O[C@@H]1CC2[C@H](C)C(=O)O[C@@H]2[C@@H]2[C@]1(C)[C@@H](O)C[C@@H]1[C@@]2(C)O1)C |
|---|---|
| InChI | InChI=1S/C20H30O6/c1-9(2)6-15(22)24-13-7-11-10(3)18(23)25-16(11)17-19(13,4)12(21)8-14-20(17,5)26-14/h9-14,16-17,21H,6-8H2,1-5H3/t10-,11?,12-,13+,14+,16-,17+,19+,20+/m0/s1 |
| InChIKey | RDXWJBVCSVKCQR-UACNLVTQSA-N |
| Formula | C20H30O6 |
| HBA | 6 |
| HBD | 1 |
| MW | 366.45 |
| Rotatable Bonds | 3 |
| TPSA | 85.36 |
| LogP | 2.07 |
| Number Rings | 4 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 26 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.9 |
| Exact Mass | 366.2 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Pluchea dioscoridis | Asteraceae | Plantae | — |
Showing of synonyms
9alpha-isovaleryloxyludovicin A
- Bohlmann F, Metwally MA, et al. (1984). Eudesmanolides from Pluchea dioscoridis. Phytochemistry,1984,23(9),1975-1977. [View]
No compound-protein relationship available.
SMILES: C12C(O2)CCC3C1C4C(CC(=O)O4)CC3
Level: 0
Mol. Weight: 366.45 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.09
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.71
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.26
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.33
- Plasma Protein Binding
- 37.63
- 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
- Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 15.88
- Organic Cation Transporter 2
- Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.41
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.47
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.71
- 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
- -3.9
- Rat (Acute)
- 4.41
- Rat (Chronic Oral)
- 1.55
- Fathead Minnow
- 3.92
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 409.69
- Hydration Free Energy
- -5.45
- Log(D) at pH=7.4
- 1.56
- Log(P)
- 2.42
- Log S
- -3.0
- Log(Vapor Pressure)
- -6.86
- Melting Point
- 126.2
- pKa Acid
- 6.11
- pKa Basic
- 4.87
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Peptidyl-prolyl cis-trans isomerase FKBP1A | P62942 | FKB1A_HUMAN | Homo sapiens | 4 | 0.7795 |
| Peptidyl-prolyl cis-trans isomerase FKBP1A | P62942 | FKB1A_HUMAN | Homo sapiens | 4 | 0.7795 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7176 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7176 |