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Hyrtiosenolide B
- Family: Animalia - Thorectidae
- Kingdom: Animalia
-
Class: Terpenoid
- Subclass: Sesquiterpene Gamma-Methoxybutenolide
| Canonical Smiles | CO[C@]12OC(=O)C=C1CC[C@@]1(C[C@@H]2C[C@@](C)(O)C1=C)C |
|---|---|
| InChI | InChI=1S/C16H22O4/c1-10-14(2)6-5-11-7-13(17)20-16(11,19-4)12(8-14)9-15(10,3)18/h7,12,18H,1,5-6,8-9H2,2-4H3/t12-,14-,15-,16+/m1/s1 |
| InChIKey | SQWYVTVFJMUPOS-MIGQKNRLSA-N |
| Formula | C16H22O4 |
| HBA | 4 |
| HBD | 1 |
| MW | 278.35 |
| Rotatable Bonds | 1 |
| TPSA | 55.76 |
| LogP | 2.33 |
| Number Rings | 3 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 20 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.69 |
| Exact Mass | 278.15 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Hyrtios species | Thorectidae | Animalia | 279627 |
Showing of synonyms
Hyrtiosenolide B
No compound-protein relationship available.
SMILES: C1CC(=C)C(CC2)CC1C(C2=3)OC(=O)C3
Level: 0
Mol. Weight: 278.35 g/mol
Antibacterial
Absorption
- Caco-2 (logPapp)
- -4.57
- 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
- -2.35
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.54
- Plasma Protein Binding
- 40.1
- 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
- Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 7.92
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.27
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.36
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 4.45
- 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
- -1.76
- Rat (Acute)
- 2.43
- Rat (Chronic Oral)
- 1.33
- Fathead Minnow
- 3.92
- 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
- 325.28
- Hydration Free Energy
- -5.34
- Log(D) at pH=7.4
- 1.95
- Log(P)
- 1.82
- Log S
- -2.76
- Log(Vapor Pressure)
- -5.01
- Melting Point
- 131.76
- pKa Acid
- 8.36
- pKa Basic
- 5.79