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Daucovirgolide I
- 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]1[C@@](C2)(C)O1)/C |
|---|---|
| InChI | InChI=1S/C25H34O9/c1-8-12(2)19(26)34-25(7)16-14(29-21(25)28)11-23(5)15(32-23)9-10-22(4)18(33-22)17(16)30-20(27)24(6)13(3)31-24/h8,13-18H,9-11H2,1-7H3/b12-8-/t13-,14-,15-,16+,17+,18-,22-,23-,24-,25-/m0/s1 |
| InChIKey | GFOBMEXYGHCVKR-POJGTETMSA-N |
| Formula | C25H34O9 |
| HBA | 9 |
| HBD | 0 |
| MW | 478.54 |
| Rotatable Bonds | 4 |
| TPSA | 116.49 |
| LogP | 2.38 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 34 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.8 |
| Exact Mass | 478.22 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Daucus virgatus | Umbelliferae | Plantae | 1869349 |
Showing of synonyms
Daucovirgolide I
No compound-protein relationship available.
SMILES: O1CC1C(=O)OC2C(CC(=O)O3)C3CC(O4)C4CCC(O5)C25
Level: 1
Mol. Weight: 478.54 g/mol
SMILES: C12C(O2)CCC3C(O3)CC4C(C1)CC(=O)O4
Level: 0
Mol. Weight: 478.54 g/mol
SMILES: C1CO1
Level: 0
Mol. Weight: 478.54 g/mol
Antimalarial
Absorption
- Caco-2 (logPapp)
- -4.93
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.72
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -3.19
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.34
- Plasma Protein Binding
- 37.38
- 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
- 9.92
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.01
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.37
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 6.1
- 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
- -252.71
- Rat (Acute)
- 5.01
- Rat (Chronic Oral)
- 1.34
- Fathead Minnow
- 3.96
- 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
- 412.69
- Hydration Free Energy
- -2.85
- Log(D) at pH=7.4
- 1.9
- Log(P)
- 2.75
- Log S
- -3.98
- Log(Vapor Pressure)
- -7.07
- Melting Point
- 66.43
- pKa Acid
- 4.81
- pKa Basic
- -0.59