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Algerianolide
- Family: Plantae - Asteraceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Sesquiterpene Lactone
| Canonical Smiles | CC(=O)O[C@@H]1CC2C(=C)C(=O)O[C@@H]2[C@@H]2[C@]([C@]1(C)O)(O)[C@@H](Cl)[C@H]1[C@@]2(O1)C |
|---|---|
| InChI | InChI=1S/C17H21ClO7/c1-6-8-5-9(23-7(2)19)16(4,21)17(22)11(10(8)24-14(6)20)15(3)13(25-15)12(17)18/h8-13,21-22H,1,5H2,2-4H3/t8?,9-,10+,11+,12+,13+,15-,16-,17+/m1/s1 |
| InChIKey | LJVWEMBASBCCFD-KVKYXKAISA-N |
| Formula | C17H21ClO7 |
| HBA | 7 |
| HBD | 2 |
| MW | 372.8 |
| Rotatable Bonds | 1 |
| TPSA | 105.59 |
| LogP | 0.3 |
| Number Rings | 4 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 25 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.76 |
| Exact Mass | 372.1 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Achillea ligustica | Asteraceae | Plantae | 282745 |
Showing of synonyms
Algerianolide
- Boudjerda A, Zater H, et al. (2008). A new guaianolide and other constituents from Achillea ligustica.. Biochemical Systematics and Ecology,2008,36,461-466. [View]
Pubchem:
162817336
No compound-protein relationship available.
SMILES: C1CCC(C(=C)C(=O)O2)C2C3C1CC(O4)C34
Level: 0
Mol. Weight: 372.8 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.31
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.77
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.4
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.27
- Plasma Protein Binding
- 22.31
- 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
- Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 11.21
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.24
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.15
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 5.6
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Toxic
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -0.21
- Rat (Acute)
- 5.0
- Rat (Chronic Oral)
- 1.92
- Fathead Minnow
- 4.0
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Toxic
General Properties
- Boiling Point
- 372.23
- Hydration Free Energy
- -8.7
- Log(D) at pH=7.4
- 0.03
- Log(P)
- 0.96
- Log S
- -2.22
- Log(Vapor Pressure)
- -7.93
- Melting Point
- 153.08
- pKa Acid
- 5.53
- pKa Basic
- 2.89
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Adenylate cyclase type 5 | P30803 | ADCY5_CANLF | Canis lupus familiaris | 3 | 0.7270 |
| Adenylate cyclase type 5 | P30803 | ADCY5_CANLF | Canis lupus familiaris | 3 | 0.7270 |
| Avidin | P02701 | AVID_CHICK | Gallus gallus | 2 | 0.7020 |
| Avidin | P02701 | AVID_CHICK | Gallus gallus | 2 | 0.7020 |