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2alpha-hydroxyarborescin
- Family: Plantae - Asteraceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Sequiterpene Lactone
| Canonical Smiles | CC1=C[C@@H]([C@@]23C1[C@H]1OC(=O)C(C1CC[C@]3(O2)C)C)O |
|---|---|
| InChI | InChI=1S/C15H20O4/c1-7-6-10(16)15-11(7)12-9(8(2)13(17)18-12)4-5-14(15,3)19-15/h6,8-12,16H,4-5H2,1-3H3/t8?,9?,10-,11?,12-,14+,15-/m0/s1 |
| InChIKey | WYLYASIANZEUSE-LWYIWUTRSA-N |
| Formula | C15H20O4 |
| HBA | 4 |
| HBD | 1 |
| MW | 264.32 |
| Rotatable Bonds | 0 |
| TPSA | 59.06 |
| LogP | 1.42 |
| Number Rings | 4 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 19 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.8 |
| Exact Mass | 264.14 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Matricaria chamomilla | Asteraceae | Plantae | 98504 |
Showing of synonyms
2alpha-hydroxyarborescin
- Zaiter L, Bouheroum M, et al. (2007). Sesquiterpene lactones and other constituents from Matricaria chamomilla L.. Biochemical Systematics and Ecology,2007,35,533-538. [View]
No compound-protein relationship available.
SMILES: C123C(O3)CCC4C(OC(=O)C4)C1C=CC2
Level: 0
Mol. Weight: 264.32 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.18
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.45
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.63
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.12
- Plasma Protein Binding
- 11.84
- 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
- 16.21
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.97
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.59
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.73
- Micronucleos
- Toxic
- 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
- -0.41
- Rat (Acute)
- 2.54
- Rat (Chronic Oral)
- 1.71
- Fathead Minnow
- 3.89
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 342.41
- Hydration Free Energy
- -7.19
- Log(D) at pH=7.4
- 0.48
- Log(P)
- 1.28
- Log S
- -1.92
- Log(Vapor Pressure)
- -4.73
- Melting Point
- 112.15
- pKa Acid
- 5.77
- pKa Basic
- 4.46
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Abscisic acid receptor PYL10 | Q8H1R0 | PYL10_ARATH | Arabidopsis thaliana | 3 | 0.7696 |
| Abscisic acid receptor PYL10 | Q8H1R0 | PYL10_ARATH | Arabidopsis thaliana | 3 | 0.7696 |
| Soluble acetylcholine receptor | Q8WSF8 | Q8WSF8_APLCA | Aplysia californica | 3 | 0.7300 |
| Soluble acetylcholine receptor | Q8WSF8 | Q8WSF8_APLCA | Aplysia californica | 3 | 0.7300 |