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Retusolide D
- Family: Plantae - Euphorbiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Ent-Abietane Lactone
| Canonical Smiles | O[C@H]1C[C@H]2[C@@](C3=C1C(=O)C1=C(C)C(=O)O[C@@H]1C3)(C)CCC1[C@]2(C)C1 |
|---|---|
| InChI | InChI=1S/C20H24O4/c1-9-15-13(24-18(9)23)6-11-16(17(15)22)12(21)7-14-19(11,2)5-4-10-8-20(10,14)3/h10,12-14,21H,4-8H2,1-3H3/t10?,12-,13+,14-,19-,20-/m0/s1 |
| InChIKey | USFPRMRLELMJPI-OSGJJNKQSA-N |
| Formula | C20H24O4 |
| HBA | 4 |
| HBD | 1 |
| MW | 328.41 |
| Rotatable Bonds | 0 |
| TPSA | 63.6 |
| LogP | 2.7 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 24 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.7 |
| Exact Mass | 328.17 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Euphorbia retusa | Euphorbiaceae | Plantae | 1091645 |
Showing of synonyms
Retusolide D
No compound-protein relationship available.
SMILES: C12C(C1)CCC3C4=C(CCC23)C(=O)C=5C(C4)OC(=O)C5
Level: 0
Mol. Weight: 328.41 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.55
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.52
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.68
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.85
- Plasma Protein Binding
- 58.57
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Inhibitor
- CYP 1A2 Substrate
- Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 13.85
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.4
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.4
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 4.79
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Toxic
- 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
- -1.68
- Rat (Acute)
- 2.35
- Rat (Chronic Oral)
- 1.78
- Fathead Minnow
- 3.92
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Toxic
General Properties
- Boiling Point
- 404.84
- Hydration Free Energy
- -5.42
- Log(D) at pH=7.4
- 3.16
- Log(P)
- 3.06
- Log S
- -3.56
- Log(Vapor Pressure)
- -6.8
- Melting Point
- 216.47
- pKa Acid
- 8.83
- pKa Basic
- 5.25
No predicted protein targets found for this compound.