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1,10,7,8-tetradehydro-asteriscanolide
- Family: Plantae - Asteraceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Sesquiterpene Lactone
| Canonical Smiles | O=C1O[C@H]2[C@H]3[C@@H]1CCC=C(C(=O)C3=CC2(C)C)C |
|---|---|
| InChI | InChI=1S/C15H18O3/c1-8-5-4-6-9-11-10(12(8)16)7-15(2,3)13(11)18-14(9)17/h5,7,9,11,13H,4,6H2,1-3H3/t9-,11-,13-/m0/s1 |
| InChIKey | QXLSQEJYLGGONF-GAFUQQFSSA-N |
| Formula | C15H18O3 |
| HBA | 3 |
| HBD | 0 |
| MW | 246.31 |
| Rotatable Bonds | 0 |
| TPSA | 43.37 |
| LogP | 2.42 |
| Number Rings | 3 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 18 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.6 |
| Exact Mass | 246.13 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Asteriscus graveolens | Asteraceae | Plantae | 73976 |
| 2 | Nauplius graveolens | Asteraceae | Plantae | 73976 |
Showing of synonyms
1,10,7,8-tetradehydro-asteriscanolide
- Akssira M, Mellouki F, et al. (2006). Naupliolide, a sesquiterpene lactone with a novel tetracyclic skeleton from Nauplius graveolens subsp. Odorus. Tetrahedron Letters,2006,47,6719-6721. [View]
- El Dahmy S, Jakupovic J, et al. (1985). New humulene derivatives from Asteriscus graveolens.. Tetrahedron,1985,41(2),309-316. [View]
Pubchem:
163012343
Zinc:
ZINC000013373919
No compound-protein relationship available.
SMILES: C1CC2OC(=O)C(C2C=13)CCC=CC3=O
Level: 0
Mol. Weight: 246.31 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.7
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.45
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.31
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.74
- Plasma Protein Binding
- 49.72
- 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
- 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
- 9.35
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.49
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.58
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 4.73
- 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
- 0.83
- Rat (Acute)
- 2.25
- Rat (Chronic Oral)
- 2.09
- Fathead Minnow
- 3.88
- 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
- 328.89
- Hydration Free Energy
- -5.92
- Log(D) at pH=7.4
- 2.17
- Log(P)
- 2.02
- Log S
- -2.78
- Log(Vapor Pressure)
- -4.36
- Melting Point
- 117.45
- pKa Acid
- 9.04
- pKa Basic
- 4.97
No predicted protein targets found for this compound.