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Daucovirgolide J
- Family: Plantae - Umbelliferae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Sesquiterpene
| Canonical Smiles | C/C=C(\C(=O)O[C@]1(C)C(=O)O[C@@H]2[C@@H]1[C@@H](OC(=O)[C@@]1(C)O[C@H]1C)[C@@H]1O[C@@]1(C)CC[C@@H](C(=C)C2)OO)/C |
|---|---|
| InChI | InChI=1S/C25H34O10/c1-8-12(2)20(26)34-25(7)17-16(30-22(25)28)11-13(3)15(35-29)9-10-23(5)19(33-23)18(17)31-21(27)24(6)14(4)32-24/h8,14-19,29H,3,9-11H2,1-2,4-7H3/b12-8-/t14-,15-,16-,17+,18+,19-,23-,24-,25-/m0/s1 |
| InChIKey | UUWCFFNWSJLLOZ-PQJNUFBGSA-N |
| Formula | C25H34O10 |
| HBA | 10 |
| HBD | 1 |
| MW | 494.54 |
| Rotatable Bonds | 5 |
| TPSA | 133.42 |
| LogP | 2.64 |
| Number Rings | 4 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 35 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.72 |
| Exact Mass | 494.22 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Daucus virgatus | Umbelliferae | Plantae | 1869349 |
Showing of synonyms
Daucovirgolide J
No compound-protein relationship available.
SMILES: O1CC1C(=O)OC2C(CC(=O)O3)C3CC(=C)CCCC(O4)C24
Level: 1
Mol. Weight: 494.54 g/mol
SMILES: C12C(O2)CCCC(=C)CC3C(C1)CC(=O)O3
Level: 0
Mol. Weight: 494.54 g/mol
SMILES: C1CO1
Level: 0
Mol. Weight: 494.54 g/mol
Antimalarial
Absorption
- Caco-2 (logPapp)
- -4.98
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.63
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.43
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.39
- Plasma Protein Binding
- 43.73
- 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
- 10.52
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.63
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.48
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 6.33
- 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
- -314.26
- Rat (Acute)
- 5.38
- Rat (Chronic Oral)
- 1.83
- Fathead Minnow
- 4.05
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Toxic
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 398.69
- Hydration Free Energy
- -2.79
- Log(D) at pH=7.4
- 1.64
- Log(P)
- 2.6
- Log S
- -3.62
- Log(Vapor Pressure)
- -7.92
- Melting Point
- 94.07
- pKa Acid
- 5.42
- pKa Basic
- -1.54
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| 3-alpha-hydroxysteroid dehydrogenase | P23457 | DIDH_RAT | Rattus norvegicus | 3 | 0.8646 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.8028 |
| Aldo-keto reductase family 1 member C3 | P42330 | AK1C3_HUMAN | Homo sapiens | 3 | 0.7521 |
| Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 2 | 0.7518 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 2 | 0.7356 |
| Ferric enterobactin-binding periplasmic protein FepB | P0AEL6 | FEPB_ECOLI | Escherichia coli | 3 | 0.7262 |
| Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial | Q0QF01 | SDHA_PIG | Sus scrofa | 3 | 0.7078 |
| Mycinamicin III 3''-O-methyltransferase | Q49492 | MYCF_MICGR | Micromonospora griseorubida | 4 | 0.7059 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7009 |