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3beta-hydroxy-5alpha,6alpha-epoxy-beta-ionone-2alpha-O-beta-D-glucopyranoside
- Family: Plantae - Chenopodiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Norisoprenoid
| Canonical Smiles | OC[C@@H]1OC(O[C@H]2[C@H](O)C[C@@]3([C@@](C2(C)C)(/C=C/C(=O)C)O3)C)[C@H]([C@@H]([C@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C19H30O9/c1-9(21)5-6-19-17(2,3)15(10(22)7-18(19,4)28-19)27-16-14(25)13(24)12(23)11(8-20)26-16/h5-6,10-16,20,22-25H,7-8H2,1-4H3/b6-5+/t10-,11+,12+,13-,14+,15+,16?,18-,19+/m1/s1 |
| InChIKey | BFLLXOGGWRRMBS-WRFNWTLGSA-N |
| Formula | C19H30O9 |
| HBA | 9 |
| HBD | 5 |
| MW | 402.44 |
| Rotatable Bonds | 5 |
| TPSA | 149.21 |
| LogP | -1.36 |
| Number Rings | 3 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 28 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.84 |
| Exact Mass | 402.19 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Salsola tetrandra | Chenopodiaceae | Plantae | 264975 |
Showing of synonyms
3beta-hydroxy-5alpha,6alpha-epoxy-beta-ionone-2alpha-O-beta-D-glucopyranoside
No compound-protein relationship available.
SMILES: C12C(O2)CCC(C1)OC3CCCCO3
Level: 1
Mol. Weight: 402.44 g/mol
SMILES: C12C(O2)CCCC1
Level: 0
Mol. Weight: 402.44 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 402.44 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.34
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -5.0
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.71
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.51
- Plasma Protein Binding
- 42.1
- 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
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 7.75
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -2.01
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.75
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.8
- 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
- -9.52
- Rat (Acute)
- 2.88
- Rat (Chronic Oral)
- 3.18
- Fathead Minnow
- 3.77
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 437.47
- Hydration Free Energy
- -13.4
- Log(D) at pH=7.4
- -0.91
- Log(P)
- -1.02
- Log S
- -1.75
- Log(Vapor Pressure)
- -11.88
- Melting Point
- 132.83
- pKa Acid
- 6.13
- pKa Basic
- 4.43
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 3 | 0.8057 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 3 | 0.8057 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7715 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7715 |
| N-alpha-acetyltransferase 50 | Q9GZZ1 | NAA50_HUMAN | Homo sapiens | 3 | 0.7686 |
| N-alpha-acetyltransferase 50 | Q9GZZ1 | NAA50_HUMAN | Homo sapiens | 3 | 0.7686 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 3 | 0.7585 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 3 | 0.7585 |
| Integrin alpha-L | P20701 | ITAL_HUMAN | Homo sapiens | 3 | 0.7532 |
| Integrin alpha-L | P20701 | ITAL_HUMAN | Homo sapiens | 3 | 0.7532 |
| Cytochrome P450 | Q93H81 | Q93H81_STRAX | Streptomyces avermitilis | 3 | 0.7457 |
| Cytochrome P450 | Q93H81 | Q93H81_STRAX | Streptomyces avermitilis | 3 | 0.7457 |
| Peptide deformylase 1B, chloroplastic/mitochondrial | Q9FUZ2 | DEF1B_ARATH | Arabidopsis thaliana | 3 | 0.7414 |
| Peptide deformylase 1B, chloroplastic/mitochondrial | Q9FUZ2 | DEF1B_ARATH | Arabidopsis thaliana | 3 | 0.7414 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.7404 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.7404 |
| Ferrichrome outer membrane transporter/phage receptor | P06971 | FHUA_ECOLI | Escherichia coli | 4 | 0.7340 |
| Ferrichrome outer membrane transporter/phage receptor | P06971 | FHUA_ECOLI | Escherichia coli | 4 | 0.7340 |