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Alpha-terpinol-8-O-beta-D-glucoside
- Family: Plantae - Lamiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Monoterpene Glucoside
| Canonical Smiles | OCC1OC(OC(C2CCC(=CC2)C)(C)C)C(C(C1O)O)O |
|---|---|
| InChI | InChI=1S/C16H28O6/c1-9-4-6-10(7-5-9)16(2,3)22-15-14(20)13(19)12(18)11(8-17)21-15/h4,10-15,17-20H,5-8H2,1-3H3 |
| InChIKey | NZNWCYFBFHHMLM-UHFFFAOYSA-N |
| Formula | C16H28O6 |
| HBA | 6 |
| HBD | 4 |
| MW | 316.39 |
| Rotatable Bonds | 4 |
| TPSA | 99.38 |
| LogP | 0.33 |
| Number Rings | 2 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 22 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.88 |
| Exact Mass | 316.19 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Saccocalyx saturejoides | Lamiaceae | Plantae | 751886 |
Showing of synonyms
Alpha-terpinol-8-O-beta-D-glucoside
(S)-alpha-Terpinyl glucoside
2-(hydroxymethyl)-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxane-3,4,5-triol
Beta-D-Glucopyranoside,1-methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl
CHEBI:175071
No compound-protein relationship available.
SMILES: C1CC=CCC1COC2CCCCO2
Level: 1
Mol. Weight: 316.39 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 316.39 g/mol
SMILES: C1=CCCCC1
Level: 0
Mol. Weight: 316.39 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.13
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.42
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.97
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.57
- Plasma Protein Binding
- 15.23
- 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
- 1.97
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.83
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.27
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.49
- 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
- 1.52
- Rat (Acute)
- 1.9
- Rat (Chronic Oral)
- 2.77
- Fathead Minnow
- 2.86
- 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
- 379.74
- Hydration Free Energy
- -18.42
- Log(D) at pH=7.4
- 1.0
- Log(P)
- 1.41
- Log S
- -1.83
- Log(Vapor Pressure)
- -9.6
- Melting Point
- 139.87
- pKa Acid
- 8.34
- pKa Basic
- 5.54
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial | Q0QF01 | SDHA_PIG | Sus scrofa | 3 | 0.8115 |
| Neocarzinostatin | P0A3R9 | NCZS_STRCZ | Streptomyces carzinostaticus | 3 | 0.8104 |
| Aldos-2-ulose dehydratase | P84193 | AUD_PHACH | Phanerodontia chrysosporium | 3 | 0.8004 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.7963 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7956 |
| Aldo-keto reductase family 1 member C3 | P42330 | AK1C3_HUMAN | Homo sapiens | 3 | 0.7824 |
| Fatty acid-binding protein, liver | P80226 | FABPL_CHICK | Gallus gallus | 3 | 0.7761 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7664 |
| Phospholipase A2, major isoenzyme | P00592 | PA21B_PIG | Sus scrofa | 3 | 0.7422 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 2 | 0.7335 |
| Sulfotransferase 2A1 | Q06520 | ST2A1_HUMAN | Homo sapiens | 2 | 0.7187 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.7086 |
| Steroid Delta-isomerase | P00947 | SDIS_COMTE | Comamonas testosteroni | 2 | 0.7078 |