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Officinoside B
- Family: Plantae - Myrtaceae
- Kingdom: Plantae
-
Class: Glycoside
- Subclass: Megastigmane Glycoside
| Canonical Smiles | OC[C@H]1O[C@@H](O[C@H]2CC(C)(C)C3=C[C@@H](O[C@@]3(C2)C)[C@H](O)C)[C@@H]([C@H]([C@@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C19H32O8/c1-9(21)11-5-13-18(2,3)6-10(7-19(13,4)27-11)25-17-16(24)15(23)14(22)12(8-20)26-17/h5,9-12,14-17,20-24H,6-8H2,1-4H3/t9-,10+,11-,12-,14-,15+,16-,17-,19-/m1/s1 |
| InChIKey | PIVPPCDKFVJHEG-HJENAKRGSA-N |
| Formula | C19H32O8 |
| HBA | 8 |
| HBD | 5 |
| MW | 388.46 |
| Rotatable Bonds | 4 |
| TPSA | 128.84 |
| LogP | -0.54 |
| Number Rings | 3 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 27 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.89 |
| Exact Mass | 388.21 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Syzygium grande | Myrtaceae | Plantae | 1042139 |
Showing of synonyms
Officinoside B
- Samy M.N, Sugimoto S, et al. (2014). One new flavonoid xyloside and one new natural triterpene rhamnoside from the leaves of Syzygium grande. Phytochemistry Letters, 2014, 10, 86-90. [View]
No compound-protein relationship available.
SMILES: C1COC(C=12)CC(CC2)OC3CCCCO3
Level: 1
Mol. Weight: 388.46 g/mol
SMILES: C1COC(C=12)CCCC2
Level: 0
Mol. Weight: 388.46 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 388.46 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.07
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.760
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.61
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.690
- Plasma Protein Binding
- 52.5
- 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
- 2.280
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -2.580
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.350
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.560
- 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
- -10.060
- Rat (Acute)
- 2.550
- Rat (Chronic Oral)
- 2.880
- Fathead Minnow
- 2.750
- 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
- 437.600
- Hydration Free Energy
- -13.330
- Log(D) at pH=7.4
- 0.980
- Log(P)
- -0.28
- Log S
- -1.65
- Log(Vapor Pressure)
- -11.66
- Melting Point
- 143.09
- pKa Acid
- 8.2
- pKa Basic
- 5.24
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 3 | 0.7985 |
| beta-glucosidase | Q92AS9 | Q92AS9_LISIN | Listeria innocua serovar 6a | 3 | 0.7759 |
| 17-beta-hydroxysteroid dehydrogenase type 1 | P14061 | DHB1_HUMAN | Homo sapiens | 3 | 0.7702 |
| Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial | Q0QF01 | SDHA_PIG | Sus scrofa | 3 | 0.7601 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7403 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.7380 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.7378 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7316 |
| Liver carboxylesterase 1 | P23141 | EST1_HUMAN | Homo sapiens | 3 | 0.7277 |