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Myricoidoside A
- Family: Plantae - Lamiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Monoterpene
| Canonical Smiles | OCC1O[C@@H](O[C@@H]2OC=C([C@@]3([C@H]2C(=C)[C@H](C3)O)O)C=O)C([C@H]([C@@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C16H22O10/c1-6-8(19)2-16(23)7(3-17)5-24-14(10(6)16)26-15-13(22)12(21)11(20)9(4-18)25-15/h3,5,8-15,18-23H,1-2,4H2/t8-,9?,10-,11+,12-,13?,14-,15-,16-/m0/s1 |
| InChIKey | WRZXADHWXXJLHL-IDZQAPNYSA-N |
| Formula | C16H22O10 |
| HBA | 10 |
| HBD | 6 |
| MW | 374.34 |
| Rotatable Bonds | 4 |
| TPSA | 166.14 |
| LogP | -3.09 |
| Number Rings | 3 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 26 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.69 |
| Exact Mass | 374.12 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Clerodendrum myricoides | Lamiaceae | Plantae | 54240 |
Showing of synonyms
Myricoidoside A
No compound-protein relationship available.
SMILES: C=C1CCC(C12)C=COC2OC3CCCCO3
Level: 1
Mol. Weight: 374.34 g/mol
SMILES: C=C1CCC(C12)C=COC2
Level: 0
Mol. Weight: 374.34 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 374.34 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.5
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -5.25
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.1
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.48
- Plasma Protein Binding
- 39.78
- 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
- 2.18
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -3.28
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.95
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 5.12
- 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
- -7.61
- Rat (Acute)
- 3.29
- Rat (Chronic Oral)
- 3.12
- Fathead Minnow
- 3.37
- 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
- 467.45
- Hydration Free Energy
- -16.71
- Log(D) at pH=7.4
- -1.2
- Log(P)
- -2.41
- Log S
- -0.38
- Log(Vapor Pressure)
- -13.39
- Melting Point
- 142.47
- pKa Acid
- 4.46
- pKa Basic
- 4.03
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Lysozyme C II | P11941 | LYSC2_ONCMY | Oncorhynchus mykiss | 3 | 0.7126 |