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Daucovirgolide B
- Family: Plantae - Umbelliferae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Sesquiterpenoid
| Canonical Smiles | C/C=C(\C(=O)O[C@H]1[C@@H]2O[C@@]2(C)CC/C=C(/C[C@H]2[C@H]1[C@](C)(O)C(=O)O2)\C)/C |
|---|---|
| InChI | InChI=1S/C20H28O6/c1-6-12(3)17(21)25-15-14-13(24-18(22)20(14,5)23)10-11(2)8-7-9-19(4)16(15)26-19/h6,8,13-16,23H,7,9-10H2,1-5H3/b11-8+,12-6-/t13-,14+,15+,16-,19-,20-/m0/s1 |
| InChIKey | MAEDRPNZCDTTRI-VBGPDLJISA-N |
| Formula | C20H28O6 |
| HBA | 6 |
| HBD | 1 |
| MW | 364.44 |
| Rotatable Bonds | 2 |
| TPSA | 85.36 |
| LogP | 2.44 |
| Number Rings | 3 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 26 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.7 |
| Exact Mass | 364.19 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Daucus virgatus | Umbelliferae | Plantae | 1869349 |
Showing of synonyms
Daucovirgolide B
No compound-protein relationship available.
SMILES: C12C(O2)CCC=CCC3C(C1)CC(=O)O3
Level: 0
Mol. Weight: 364.44 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.14
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.65
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.16
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.39
- Plasma Protein Binding
- 30.36
- 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
- 13.07
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.7
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.22
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 5.31
- 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
- -6.73
- Rat (Acute)
- 3.32
- Rat (Chronic Oral)
- 1.77
- 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
- 370.67
- Hydration Free Energy
- -6.36
- Log(D) at pH=7.4
- 2.1
- Log(P)
- 3.4
- Log S
- -3.48
- Log(Vapor Pressure)
- -6.36
- Melting Point
- 108.02
- pKa Acid
- 6.53
- pKa Basic
- 2.59