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Daucovirgolide E
- Family: Plantae - Umbelliferae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Sesquiterpenoid
| Canonical Smiles | C/C=C(\C(=O)O[C@]1(C)C(=O)O[C@@H]2[C@@H]1[C@H](/C=C(\C)/CC[C@H]1[C@@](C2)(C)O1)OC(=O)[C@@]1(C)O[C@H]1C)/C |
|---|---|
| InChI | InChI=1S/C25H34O8/c1-8-14(3)20(26)33-25(7)19-16(29-21(27)24(6)15(4)31-24)11-13(2)9-10-18-23(5,32-18)12-17(19)30-22(25)28/h8,11,15-19H,9-10,12H2,1-7H3/b13-11+,14-8-/t15-,16-,17-,18-,19-,23-,24-,25-/m0/s1 |
| InChIKey | DJFPECZVXFTXPR-KKTVOFJESA-N |
| Formula | C25H34O8 |
| HBA | 8 |
| HBD | 0 |
| MW | 462.54 |
| Rotatable Bonds | 4 |
| TPSA | 103.96 |
| LogP | 3.17 |
| Number Rings | 4 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 33 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.72 |
| Exact Mass | 462.23 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Daucus virgatus | Umbelliferae | Plantae | 1869349 |
Showing of synonyms
Daucovirgolide E
CHEMBL4159146
Pubchem:
145957831
Chembl:
CHEMBL4159146
No compound-protein relationship available.
SMILES: C1C(=O)OC(C2)C1C(OC(=O)C3CO3)C=CCCC(O4)C24
Level: 1
Mol. Weight: 462.54 g/mol
SMILES: C12C(O2)CCC=CCC3C(C1)OC(=O)C3
Level: 0
Mol. Weight: 462.54 g/mol
SMILES: C1CO1
Level: 0
Mol. Weight: 462.54 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.02
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.69
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.29
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.44
- Plasma Protein Binding
- 39.71
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- 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
- 12.28
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.62
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.54
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 6.55
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Safe
- 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
- -121.83
- Rat (Acute)
- 4.05
- Rat (Chronic Oral)
- 1.63
- Fathead Minnow
- 4.27
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Toxic
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 405.22
- Hydration Free Energy
- -2.74
- Log(D) at pH=7.4
- 2.83
- Log(P)
- 3.5
- Log S
- -4.37
- Log(Vapor Pressure)
- -6.91
- Melting Point
- 74.21
- pKa Acid
- 5.92
- pKa Basic
- 1.1
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Nuclear receptor subfamily 1 group I member 2 | O75469 | NR1I2_HUMAN | Homo sapiens | 4 | 0.8513 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7608 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 3 | 0.7470 |