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8alpha-O-acetyl-dehydromelitensin
- Family: Plantae - Asteraceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Sesquiterpene
| Canonical Smiles | OCC(=C)C1[C@H]2OC(=O)C(=C)[C@@H]2[C@H](C[C@@]1(C)C=C)OC(=O)C |
|---|---|
| InChI | InChI=1S/C17H22O5/c1-6-17(5)7-12(21-11(4)19)13-10(3)16(20)22-15(13)14(17)9(2)8-18/h6,12-15,18H,1-3,7-8H2,4-5H3/t12-,13+,14?,15-,17+/m0/s1 |
| InChIKey | UGRVKQYFUFXPGL-DRMBTQKLSA-N |
| Formula | C17H22O5 |
| HBA | 5 |
| HBD | 1 |
| MW | 306.36 |
| Rotatable Bonds | 4 |
| TPSA | 72.83 |
| LogP | 1.78 |
| Number Rings | 2 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 22 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.53 |
| Exact Mass | 306.15 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Centaurea papposa | Asteraceae | Plantae | 1006337 |
Showing of synonyms
8alpha-O-acetyl-dehydromelitensin
No compound-protein relationship available.
SMILES: C=C1C(=O)OC(C12)CCCC2
Level: 0
Mol. Weight: 306.36 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.67
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.57
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.52
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.48
- Plasma Protein Binding
- 49.4
- 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
- 10.06
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.42
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.06
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 4.66
- Micronucleos
- Safe
- 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
- 0.26
- Rat (Acute)
- 3.09
- Rat (Chronic Oral)
- 1.8
- Fathead Minnow
- 3.92
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Toxic
General Properties
- Boiling Point
- 333.74
- Hydration Free Energy
- -7.96
- Log(D) at pH=7.4
- 1.15
- Log(P)
- 1.65
- Log S
- -3.27
- Log(Vapor Pressure)
- -6.43
- Melting Point
- 102.91
- pKa Acid
- 7.79
- pKa Basic
- 4.55