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6alpha,8beta-dimethoxy-10beta-hydroxyeremophilenolide
- Family: Plantae - Asteraceae-Compositae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Sesquiterpene Lactone
| Canonical Smiles | CO[C@H]1C2=C(C)C(=O)O[C@@]2(OC)C[C@@]2([C@@]1(C)[C@@H](C)CCC2)O |
|---|---|
| InChI | InChI=1S/C17H26O5/c1-10-7-6-8-16(19)9-17(21-5)12(11(2)14(18)22-17)13(20-4)15(10,16)3/h10,13,19H,6-9H2,1-5H3/t10-,13-,15-,16-,17-/m0/s1 |
| InChIKey | YXGXDLSSHQUMKC-HHHZRLILSA-N |
| Formula | C17H26O5 |
| HBA | 5 |
| HBD | 1 |
| MW | 310.39 |
| Rotatable Bonds | 2 |
| TPSA | 64.99 |
| LogP | 2.18 |
| Number Rings | 3 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 22 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.82 |
| Exact Mass | 310.18 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Hertia cheirifolia | Asteraceae-Compositae | Plantae | 430993 |
Showing of synonyms
6alpha,8beta-dimethoxy-10beta-hydroxyeremophilenolide
- Aclinou P, Benkouider A, et al. (1991). Eremophilenolides from Hertia cheirifolia. Phytochemistry,1991,30(6),2083-2084. [View]
No compound-protein relationship available.
SMILES: C1C(=O)OC(C=12)CC3C(C2)CCCC3
Level: 0
Mol. Weight: 310.39 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.48
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.550
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.68
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.410
- Plasma Protein Binding
- 39.97
- 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
- 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
- 7.950
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.220
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.690
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 5.510
- 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
- -5.140
- Rat (Acute)
- 2.810
- Rat (Chronic Oral)
- 1.550
- Fathead Minnow
- 3.880
- 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
- 328.290
- Hydration Free Energy
- -5.680
- Log(D) at pH=7.4
- 1.910
- Log(P)
- 2.23
- Log S
- -2.62
- Log(Vapor Pressure)
- -5.29
- Melting Point
- 125.67
- pKa Acid
- 7.73
- pKa Basic
- 5.28