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8alpha-hydroxy-11beta,13-dihydro-onopordaldehyde
- Family: Plantae - Asteraceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Sesquiterpene Lactone
| Canonical Smiles | O=C[C@@H]1CCC[C@]2(C1[C@H]1OC(=O)[C@H]([C@@H]1[C@H](C2)O)C)C |
|---|---|
| InChI | InChI=1S/C15H22O4/c1-8-11-10(17)6-15(2)5-3-4-9(7-16)12(15)13(11)19-14(8)18/h7-13,17H,3-6H2,1-2H3/t8-,9-,10-,11+,12?,13-,15+/m0/s1 |
| InChIKey | MQRHMIQHZYPICC-VIHXCKRTSA-N |
| Formula | C15H22O4 |
| HBA | 4 |
| HBD | 1 |
| MW | 266.34 |
| Rotatable Bonds | 1 |
| TPSA | 63.6 |
| LogP | 1.55 |
| Number Rings | 3 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 19 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.87 |
| Exact Mass | 266.15 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Centaurea pullata | Asteraceae | Plantae | 347528 |
Showing of synonyms
8alpha-hydroxy-11beta,13-dihydro-onopordaldehyde
CHEMBL513613
No compound-protein relationship available.
SMILES: C1C(=O)OC(C12)C3C(CC2)CCCC3
Level: 0
Mol. Weight: 266.34 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.56
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.400
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.06
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.370
- Plasma Protein Binding
- 40.36
- 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
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 11.600
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.500
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.390
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.930
- 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
- -2.420
- Rat (Acute)
- 3.400
- Rat (Chronic Oral)
- 1.310
- Fathead Minnow
- 3.910
- 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
- 351.380
- Hydration Free Energy
- -7.200
- Log(D) at pH=7.4
- 1.410
- Log(P)
- 0.71
- Log S
- -2.45
- Log(Vapor Pressure)
- -6.11
- Melting Point
- 160.13
- pKa Acid
- 7.46
- pKa Basic
- 6.18