Select a section from the left sidebar
Cyclohexadienone
- Family: Plantae - Magnoliaceae
- Kingdom: Plantae
-
Class: Lignan
- Subclass: Quinone
| Canonical Smiles | OOC1(C)C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C |
|---|---|
| InChI | InChI=1S/C15H24O3/c1-13(2,3)10-8-15(7,18-17)9-11(12(10)16)14(4,5)6/h8-9,17H,1-7H3 |
| InChIKey | FNLSGYWVCGOYGD-UHFFFAOYSA-N |
| Formula | C15H24O3 |
| HBA | 3 |
| HBD | 1 |
| MW | 252.35 |
| Rotatable Bonds | 1 |
| TPSA | 46.53 |
| LogP | 3.76 |
| Number Rings | 1 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 18 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.67 |
| Exact Mass | 252.17 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Magnolia saulangiana | Magnoliaceae | Plantae | 3402 |
Showing of synonyms
Cyclohexadienone
6485-57-0
2,6-Di-tert-butyl-4-hydroperoxy-4-methyl-2,5-cyclohexadienone
2,6-Di-tert-butyl-4-hydroperoxy-4-methyl-2,5-cyclohexadien-1-one
HK05U8X26D
2,6-Di-t-butyl-4-hydroperoxy-4-methyl-2,5-cyclohexadienone
2,6-Di-tert-butyl-4-hydroperoxyl-2,5-cylohexadienone
BHT-OOH
2,5-Cyclohexadien-1-one, 2,6-di-tert-butyl-4-hydroperoxy-4-methyl-
2,5-cyclohexadien-1-one, 2,6-bis(1,1-dimethylethyl)-4-hydroperoxy-4-methyl-
CCRIS 3709
BRN 2053915
UNII-HK05U8X26D
2,6-Di-tert-butyl-4-hydroperoxyl-4-methyl-2,5-cyclohexadienone
2,6-di-tert-butyl-4-hydroperoxy-4-methylcyclohexa-2,5-dien-1-one
4-08-00-00143 (Beilstein Handbook Reference)
SCHEMBL8965707
DTXSID20215139
FNLSGYWVCGOYGD-UHFFFAOYSA-N
Q27279960
4-HYDROPEROXY-4-METHYL-2,6-DI-TERT-BUTYL-2,5-CYCLOHEXADIENONE
4-METHYL-4-HYDROPEROXY-2,6-DI-TERT-BUTYL-2,5-CYCLOHEXADIENONE
HYDROPEROXIDE, 3,5-DI-TERT-BUTYL-1-METHYL-4-OXO-2,5-CYCLOHEXADIEN-1-YL
- Abdallah O. (1993). Lignans in flower buds of Magnolia saulangiana. Phytochemistry, 1993, 34(4), 1185-1187. [View]
CPRiL:
87590
SMILES: O=C1C=CCC=C1
Level: 0
Mol. Weight: 252.35 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.14
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.060
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.29
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.360
- Plasma Protein Binding
- 25.31
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- 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
- 9.390
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 1.500
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.530
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 5.320
- 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
- 2.690
- Rat (Acute)
- 1.810
- Rat (Chronic Oral)
- 1.940
- Fathead Minnow
- 4.310
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 271.100
- Hydration Free Energy
- -9.240
- Log(D) at pH=7.4
- 3.070
- Log(P)
- 3.77
- Log S
- -3.09
- Log(Vapor Pressure)
- -3.7
- Melting Point
- 114.11
- pKa Acid
- 10.19
- pKa Basic
- 4.18
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Soluble acetylcholine receptor | Q8WSF8 | Q8WSF8_APLCA | Aplysia californica | 3 | 0.7593 |