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(S)-glucosinolate
- Family: Plantae - Brassicaceae
- Kingdom: Plantae
- Class: Glucosinolate
| Canonical Smiles | C=CC(C/C(=N/OS(=O)(=O)[O-])/S[C@@H]1OC(CO)[C@H](C([C@@H]1O)O)O)O |
|---|---|
| InChI | InChI=1S/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/p-1/b12-7-/t5?,6?,8-,9?,10+,11+/m1/s1 |
| InChIKey | MYHSVHWQEVDFQT-PDOPOJMISA-M |
| Formula | C11H18NO10S2- |
| HBA | 12 |
| HBD | 5 |
| MW | 388.4 |
| Rotatable Bonds | 7 |
| TPSA | 189.17 |
| LogP | -2.75 |
| Number Rings | 1 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 24 |
| Formal Charge | -1 |
| Fraction CSP3 | 0.73 |
| Exact Mass | 388.04 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Zilla species | Brassicaceae | Plantae | 1824586 |
Showing of synonyms
(S)-glucosinolate
- El-Menshawi B, Karawya M, et al. (1980). Glucosinolates in the Genus Zilla (Brassicaceae). Journal of Natural Products, 1980, 43(4), 534-536. [View]
No compound-protein relationship available.
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 388.4 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.29
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -5.3
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.73
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.52
- Plasma Protein Binding
- 62.18
- 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
- 4.93
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.2
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.93
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 4.6
- Micronucleos
- Toxic
- 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
- 5.06
- Rat (Acute)
- 2.17
- Rat (Chronic Oral)
- 2.3
- Fathead Minnow
- 3.43
- 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
- 421.83
- Hydration Free Energy
- -16.52
- Log(D) at pH=7.4
- -1.15
- Log(P)
- -2.18
- Log S
- -0.6
- Log(Vapor Pressure)
- -14.36
- Melting Point
- 118.37
- pKa Acid
- 3.66
- pKa Basic
- 3.13
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Mevalonate kinase | Q4Q6K7 | Q4Q6K7_LEIMA | Leishmania major | 3 | 0.8267 |
| Macrophage metalloelastase | P39900 | MMP12_HUMAN | Homo sapiens | 3 | 0.8062 |
| S-adenosylmethionine decarboxylase proenzyme | P17707 | DCAM_HUMAN | Homo sapiens | 3 | 0.8055 |
| Lysozyme C II | P11941 | LYSC2_ONCMY | Oncorhynchus mykiss | 3 | 0.7740 |
| Beta-glucosidase | Q8T0W7 | Q8T0W7_9NEOP | Neotermes koshunensis | 3 | 0.7542 |
| Glycogen synthase kinase-3 beta | P49841 | GSK3B_HUMAN | Homo sapiens | 3 | 0.7280 |
| 2-dehydro-3-deoxyphosphooctonate aldolase | P0A715 | KDSA_ECOLI | Escherichia coli | 3 | 0.7221 |