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1,3,8-trihydroxyeudesm-4-en-7alpha,11betaH-12,6alpha-olide
- Family: Plantae - Asteraceae
- Kingdom: Plantae
- Class: Benzouran
| Canonical Smiles | O[C@H]1C[C@@]2(C)[C@H](O)C[C@H](C(=C2[C@@H]2[C@@H]1[C@@H](C)C(=O)O2)C)O |
|---|---|
| InChI | InChI=1S/C15H22O5/c1-6-8(16)4-10(18)15(3)5-9(17)11-7(2)14(19)20-13(11)12(6)15/h7-11,13,16-18H,4-5H2,1-3H3/t7-,8-,9+,10-,11-,13+,15+/m1/s1 |
| InChIKey | WPMPEWUQMJTEGS-JVIIBZDWSA-N |
| Formula | C15H22O5 |
| HBA | 5 |
| HBD | 3 |
| MW | 282.34 |
| Rotatable Bonds | 0 |
| TPSA | 86.99 |
| LogP | 0.38 |
| Number Rings | 3 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 20 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.8 |
| Exact Mass | 282.15 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Artemisia herba-alba | Asteraceae | Plantae | 72329 |
Showing of synonyms
1,3,8-trihydroxyeudesm-4-en-7alpha,11betaH-12,6alpha-olide
No compound-protein relationship available.
SMILES: C1C(=O)OC(C12)C=3C(CC2)CCCC3
Level: 0
Mol. Weight: 282.34 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.86
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.47
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.04
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.49
- Plasma Protein Binding
- 40.11
- 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
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 3.89
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.86
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.25
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.05
- Micronucleos
- Safe
- 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
- -3.24
- Rat (Acute)
- 2.87
- Rat (Chronic Oral)
- 2.27
- Fathead Minnow
- 3.53
- 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
- 378.47
- Hydration Free Energy
- -11.84
- Log(D) at pH=7.4
- 0.11
- Log(P)
- -0.11
- Log S
- -1.36
- Log(Vapor Pressure)
- -7.46
- Melting Point
- 181.83
- pKa Acid
- 8.48
- pKa Basic
- 5.49