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Myrtenol-beta-D-glucopyranoside-6'-O-acetate
- Family: Plantae - Asteraceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Monoterpene Glycoside
| Canonical Smiles | CC(=O)OC[C@H]1O[C@@H](OCC2=CCC3CC2C3(C)C)[C@@H]([C@H]([C@@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C18H28O7/c1-9(19)23-8-13-14(20)15(21)16(22)17(25-13)24-7-10-4-5-11-6-12(10)18(11,2)3/h4,11-17,20-22H,5-8H2,1-3H3/t11?,12?,13-,14-,15+,16-,17-/m1/s1 |
| InChIKey | KVGFKZMNWAQIFI-FFJARQORSA-N |
| Formula | C18H28O7 |
| HBA | 7 |
| HBD | 3 |
| MW | 356.42 |
| Rotatable Bonds | 5 |
| TPSA | 105.45 |
| LogP | 0.37 |
| Number Rings | 4 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 25 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.83 |
| Exact Mass | 356.18 |
| 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-6'-O-acetate
- 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:
163007791
No compound-protein relationship available.
SMILES: C12CC(C1)CC=C2COC3CCCCO3
Level: 1
Mol. Weight: 356.42 g/mol
SMILES: C12CC(C1)CC=C2
Level: 0
Mol. Weight: 356.42 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 356.42 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.85
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.73
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.27
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.71
- Plasma Protein Binding
- 54.24
- 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
- 4.5
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.26
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.39
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 5.8
- 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
- -2.12
- Rat (Acute)
- 2.18
- Rat (Chronic Oral)
- 2.88
- Fathead Minnow
- 3.77
- 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
- 389.08
- Hydration Free Energy
- -13.14
- Log(D) at pH=7.4
- 1.58
- Log(P)
- 1.75
- Log S
- -2.4
- Log(Vapor Pressure)
- -9.49
- Melting Point
- 151.97
- pKa Acid
- 7.3
- pKa Basic
- 4.91
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Xylose isomerase | P24300 | XYLA_STRRU | Streptomyces rubiginosus | 3 | 0.9317 |
| Xylose isomerase | P24300 | XYLA_STRRU | Streptomyces rubiginosus | 3 | 0.9317 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.7417 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.7417 |
| Fatty acid-binding protein, liver | P80226 | FABPL_CHICK | Gallus gallus | 3 | 0.7213 |
| Fatty acid-binding protein, liver | P80226 | FABPL_CHICK | Gallus gallus | 3 | 0.7213 |
| Quorum-sensing transcriptional activator | Q8XBD0 | Q8XBD0_ECO57 | Escherichia coli O157:H7 | 3 | 0.7046 |
| Quorum-sensing transcriptional activator | Q8XBD0 | Q8XBD0_ECO57 | Escherichia coli O157:H7 | 3 | 0.7046 |