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8alpha-angeloyloxy-1beta,10alpha-epoxy-2alpha,15-dihydroxy-11betaH-germacr-4Z-en-12,6alpha-olide
- Family: Plantae - Asteraceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Sesquiterpene Lactone
| Canonical Smiles | C/C=C(\C(=O)O[C@H]1C[C@@]2(C)O[C@@H]2[C@@H](O)C/C(=C/[C@@H]2[C@@H]1C(C)C(=O)O2)/CO)/C |
|---|---|
| InChI | InChI=1S/C20H28O7/c1-5-10(2)18(23)26-15-8-20(4)17(27-20)13(22)6-12(9-21)7-14-16(15)11(3)19(24)25-14/h5,7,11,13-17,21-22H,6,8-9H2,1-4H3/b10-5-,12-7-/t11?,13-,14+,15-,16-,17+,20+/m0/s1 |
| InChIKey | ZDNMHPWYAQBCQF-LFGVJPOYSA-N |
| Formula | C20H28O7 |
| HBA | 7 |
| HBD | 2 |
| MW | 380.44 |
| Rotatable Bonds | 3 |
| TPSA | 105.59 |
| LogP | 1.27 |
| Number Rings | 3 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 27 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.7 |
| Exact Mass | 380.18 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Gutenbergia cordifolia | Asteraceae | Plantae | 1671336 |
Showing of synonyms
8alpha-angeloyloxy-1beta,10alpha-epoxy-2alpha,15-dihydroxy-11betaH-germacr-4Z-en-12,6alpha-olide
No compound-protein relationship available.
SMILES: C12C(O2)CCC=CC3C(CC(=O)O3)CC1
Level: 0
Mol. Weight: 380.44 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.27
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.7
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.69
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.4
- Plasma Protein Binding
- 24.14
- 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
- Non-Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 12.84
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.17
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.11
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.64
- 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
- Safe
- T. Pyriformis
- -9.71
- Rat (Acute)
- 4.31
- Rat (Chronic Oral)
- 2.04
- Fathead Minnow
- 3.95
- 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
- 407.42
- Hydration Free Energy
- -7.38
- Log(D) at pH=7.4
- 0.39
- Log(P)
- 0.81
- Log S
- -2.34
- Log(Vapor Pressure)
- -7.26
- Melting Point
- 109.05
- pKa Acid
- 6.38
- pKa Basic
- 3.06
No predicted protein targets found for this compound.