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(3S,6S)-cis-linalool-3,6-oxide-beta-D-glucopyranoside
- Family: Plantae - Euphorbiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Glycosylated Monoterpene
| Canonical Smiles | OCC1OC(OC([C@H]2CC[C@@](O2)(C)C=C)(C)C)C(C(C1O)O)O |
|---|---|
| InChI | InChI=1S/C16H28O7/c1-5-16(4)7-6-10(22-16)15(2,3)23-14-13(20)12(19)11(18)9(8-17)21-14/h5,9-14,17-20H,1,6-8H2,2-4H3/t9?,10-,11?,12?,13?,14?,16-/m1/s1 |
| InChIKey | ULDXKOJTIZCIHV-ZOSIOFFMSA-N |
| Formula | C16H28O7 |
| HBA | 7 |
| HBD | 4 |
| MW | 332.39 |
| Rotatable Bonds | 5 |
| TPSA | 108.61 |
| LogP | -0.29 |
| Number Rings | 2 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 23 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.88 |
| Exact Mass | 332.18 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Joannesia princeps | Euphorbiaceae | Plantae | 179690 |
Showing of synonyms
(3S,6S)-cis-linalool-3,6-oxide-beta-D-glucopyranoside
- Camero C, Temraz A, et al. (2017). Phytochemical study of Joannesia princeps Vell. (Euphorbiaceae) leaves.. Biochemical Systematics and Ecology, 2017, 70, 69-72. [View]
No compound-protein relationship available.
SMILES: O1CCCC1COC2CCCCO2
Level: 1
Mol. Weight: 332.39 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 332.39 g/mol
SMILES: C1CCOC1
Level: 0
Mol. Weight: 332.39 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.03
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.6
- 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)
- 0.47
- Plasma Protein Binding
- 32.87
- 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
- 2.68
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.08
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.02
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 5.09
- 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
- -2.37
- Rat (Acute)
- 2.48
- Rat (Chronic Oral)
- 2.88
- Fathead Minnow
- 2.81
- 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
- 369.63
- Hydration Free Energy
- -18.52
- Log(D) at pH=7.4
- 0.5
- Log(P)
- 0.2
- Log S
- -1.45
- Log(Vapor Pressure)
- -10.17
- Melting Point
- 124.24
- pKa Acid
- 7.94
- pKa Basic
- 4.63
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 | P42330 | AK1C3_HUMAN | Homo sapiens | 3 | 0.9189 |
| Fatty acid-binding protein, liver | P80226 | FABPL_CHICK | Gallus gallus | 3 | 0.8329 |
| Neocarzinostatin | P0A3R9 | NCZS_STRCZ | Streptomyces carzinostaticus | 3 | 0.8098 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.7419 |
| Camphor 5-monooxygenase | P00183 | CPXA_PSEPU | Pseudomonas putida | 3 | 0.7367 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7364 |