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Daucovirgolide L
- Family: Plantae - Umbelliferae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Sesquiterpene
| Canonical Smiles | OO[C@H]1CC[C@@]2(C)O[C@@H]2[C@H]2[C@H]([C@H](CC1=C)OC(=O)/C(=C\C)/C)[C@](C)(O)C(=O)O2 |
|---|---|
| InChI | InChI=1S/C20H28O8/c1-6-10(2)17(21)25-13-9-11(3)12(28-24)7-8-19(4)16(27-19)15-14(13)20(5,23)18(22)26-15/h6,12-16,23-24H,3,7-9H2,1-2,4-5H3/b10-6-/t12-,13-,14-,15+,16+,19+,20-/m0/s1 |
| InChIKey | DQHUQBFTJPQFHV-FYGTVFQVSA-N |
| Formula | C20H28O8 |
| HBA | 8 |
| HBD | 2 |
| MW | 396.44 |
| Rotatable Bonds | 3 |
| TPSA | 114.82 |
| LogP | 1.91 |
| Number Rings | 3 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 28 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.7 |
| Exact Mass | 396.18 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Daucus virgatus | Umbelliferae | Plantae | 1869349 |
Showing of synonyms
Daucovirgolide L
No compound-protein relationship available.
SMILES: C12C(O2)CCCC(=C)CCC3C1OC(=O)C3
Level: 0
Mol. Weight: 396.44 g/mol
Antimalarial
Absorption
- Caco-2 (logPapp)
- -5.18
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.670
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.2
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.350
- Plasma Protein Binding
- 37.99
- 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
- 10.880
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.540
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.190
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 5.500
- 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
- Toxic
- T. Pyriformis
- -13.430
- Rat (Acute)
- 4.570
- Rat (Chronic Oral)
- 1.950
- Fathead Minnow
- 4.000
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 368.620
- Hydration Free Energy
- -7.490
- Log(D) at pH=7.4
- 0.800
- Log(P)
- 1.96
- Log S
- -2.71
- Log(Vapor Pressure)
- -7.39
- Melting Point
- 130.16
- pKa Acid
- 6.39
- pKa Basic
- 0.96
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7392 |
| Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 2 | 0.7388 |
| N-alpha-acetyltransferase 50 | Q9GZZ1 | NAA50_HUMAN | Homo sapiens | 3 | 0.7194 |
| Nuclear receptor subfamily 1 group I member 2 | O75469 | NR1I2_HUMAN | Homo sapiens | 3 | 0.7012 |