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(Z)-sphaerodiol
- Family: Plantae - Annonaceae
- Kingdom: Plantae
-
Class: Isoprenoid
- Subclass: Meroisoprenoid
| Canonical Smiles | O[C@@H](/C=C/1\OC(=O)C=C1)CO |
|---|---|
| InChI | InChI=1S/C7H8O4/c8-4-5(9)3-6-1-2-7(10)11-6/h1-3,5,8-9H,4H2/b6-3-/t5-/m0/s1 |
| InChIKey | VSAQBDLOFJVSCF-LPHWOVDOSA-N |
| Formula | C7H8O4 |
| HBA | 4 |
| HBD | 2 |
| MW | 156.14 |
| Rotatable Bonds | 2 |
| TPSA | 66.76 |
| LogP | -0.66 |
| Number Rings | 1 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.29 |
| Exact Mass | 156.04 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Sphaerocoryne gracilis | Annonaceae | Plantae | 489348 |
Showing of synonyms
(Z)-sphaerodiol
CHEMBL4636833
Pubchem:
92024248
Chembl:
CHEMBL4636833
CPRiL:
100856
SMILES: C=C1C=CC(=O)O1
Level: 0
Mol. Weight: 156.14 g/mol
Anti-plasmodial
Absorption
- Caco-2 (logPapp)
- -4.97
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.86
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.14
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.52
- Plasma Protein Binding
- 11.41
- 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
- 3.18
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- -0.51
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.14
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 3.34
- 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
- -2.14
- Rat (Acute)
- 2.17
- Rat (Chronic Oral)
- 2.17
- Fathead Minnow
- 3.66
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 320.97
- Hydration Free Energy
- -12.07
- Log(D) at pH=7.4
- -0.65
- Log(P)
- -1.15
- Log S
- -0.22
- Log(Vapor Pressure)
- -6.26
- Melting Point
- 91.41
- pKa Acid
- 6.08
- pKa Basic
- 4.62
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Glycogenin-1 | P46976 | GLYG_HUMAN | Homo sapiens | 3 | 0.8884 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 3 | 0.8479 |
| Lysozyme C II | P11941 | LYSC2_ONCMY | Oncorhynchus mykiss | 3 | 0.8428 |
| Glycogen synthase | P0A6U8 | GLGA_ECOLI | Escherichia coli | 3 | 0.8141 |
| Ascorbate-specific PTS system EIIC component | P39301 | ULAA_ECOLI | Escherichia coli | 3 | 0.7858 |
| Iota toxin component Ia | Q46220 | Q46220_CLOPF | Clostridium perfringens | 3 | 0.7088 |