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Myrtenol beta-D-glucopyranoside
- Family: Plantae - Asteraceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Monoterpene Glycoside
| Canonical Smiles | OC[C@H]1O[C@@H](OCC2=CCC3CC2C3(C)C)[C@@H]([C@H]([C@@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C16H26O6/c1-16(2)9-4-3-8(10(16)5-9)7-21-15-14(20)13(19)12(18)11(6-17)22-15/h3,9-15,17-20H,4-7H2,1-2H3/t9?,10?,11-,12-,13+,14-,15-/m1/s1 |
| InChIKey | ATKXBUNPUFHUHF-GUOHCIKTSA-N |
| Formula | C16H26O6 |
| HBA | 6 |
| HBD | 4 |
| MW | 314.38 |
| Rotatable Bonds | 4 |
| TPSA | 99.38 |
| LogP | -0.2 |
| Number Rings | 4 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 22 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.88 |
| Exact Mass | 314.17 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Perralderia coronopifolia | Asteraceae | Plantae | 119184 |
Showing of synonyms
Myrtenol beta-D-glucopyranoside
Myrtenol glucoside
XM182733
6,6-Dimethylbicyclo(3.1.1)hept-2-ene-2-methyl-O-?-D-glucopyranoside
128385-61-5
- Boussaha S, Bekhouche K, et al. (2015). Chemical constituents, in vitro antioxidant and antiproliferative activities of Perralderia coronopifolia Coss. subsp. eu-coronopifolia M. var. typica M. extract. Records of Natural Products,2015,9(3),312-322. [View]
Pubchem:
145869356
Cas:
128385-61-5
No compound-protein relationship available.
SMILES: C12CC(C1)CC=C2COC3CCCCO3
Level: 1
Mol. Weight: 314.38 g/mol
SMILES: C12CC(C1)CC=C2
Level: 0
Mol. Weight: 314.38 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 314.38 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.06
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.800
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.79
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.650
- Plasma Protein Binding
- 46.54
- 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
- 2.130
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.700
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.710
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.460
- 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
- -1.930
- Rat (Acute)
- 2.370
- Rat (Chronic Oral)
- 2.950
- Fathead Minnow
- 3.320
- 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
- 382.480
- Hydration Free Energy
- -15.860
- Log(D) at pH=7.4
- 1.140
- Log(P)
- 1.12
- Log S
- -1.88
- Log(Vapor Pressure)
- -10.73
- Melting Point
- 151.61
- pKa Acid
- 7.51
- pKa Basic
- 5.73
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Neocarzinostatin | P0A3R9 | NCZS_STRCZ | Streptomyces carzinostaticus | 3 | 0.8918 |
| Neocarzinostatin | P0A3R9 | NCZS_STRCZ | Streptomyces carzinostaticus | 3 | 0.8918 |
| beta-glucosidase | Q92AS9 | Q92AS9_LISIN | Listeria innocua serovar 6a | 3 | 0.7864 |
| beta-glucosidase | Q92AS9 | Q92AS9_LISIN | Listeria innocua serovar 6a | 3 | 0.7864 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.7581 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.7581 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7570 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7570 |
| Putative b-glycan phosphorylase | Q21MB1 | Q21MB1_SACD2 | Saccharophagus degradans | 4 | 0.7362 |
| Putative b-glycan phosphorylase | Q21MB1 | Q21MB1_SACD2 | Saccharophagus degradans | 4 | 0.7362 |
| Raucaffricine-O-beta-D-glucosidase | Q9SPP9 | RG1_RAUSE | Rauvolfia serpentina | 4 | 0.7165 |
| Raucaffricine-O-beta-D-glucosidase | Q9SPP9 | RG1_RAUSE | Rauvolfia serpentina | 4 | 0.7165 |