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Morroniside
- Family: Plantae - Loganiaceae
- Kingdom: Plantae
- Class: Iridoid
| Canonical Smiles | OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@H](C)OC(C3)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C17H26O11/c1-6-11-7(3-10(19)26-6)8(15(23)24-2)5-25-16(11)28-17-14(22)13(21)12(20)9(4-18)27-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9+,10?,11+,12+,13-,14+,16-,17-/m0/s1 |
| InChIKey | YTZSBJLNMIQROD-KKORFXOPSA-N |
| Formula | C17H26O11 |
| HBA | 11 |
| HBD | 5 |
| MW | 406.38 |
| Rotatable Bonds | 4 |
| TPSA | 164.37 |
| LogP | -2.42 |
| Number Rings | 3 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 28 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.82 |
| Exact Mass | 406.15 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Strychnos cocculoides | Loganiaceae | Plantae | 1040870 |
Showing of synonyms
Morroniside
25406-64-8
Methyl (1S,4aS,8S,8aS)-3-hydroxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate
MFCD00210532
AKOS040753617
AC-34488
METHYL (1S,4AS,8S,8AS)-6-HYDROXY-8-METHYL-1-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-1H,4AH,5H,6H,8H,8AH-PYRANO[3,4-C]PYRAN-4-CARBOXYLATE
CPRiL:
64060
SMILES: C1COCC(C12)C(OC=C2)OC3CCCCO3
Level: 1
Mol. Weight: 406.38 g/mol
SMILES: C1=COCC(C12)COCC2
Level: 0
Mol. Weight: 406.38 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 406.38 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.53
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.970
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -1.75
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.600
- Plasma Protein Binding
- 50.09
- 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
- Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 4.130
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -3.020
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.820
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.400
- Micronucleos
- Toxic
- 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
- -12.480
- Rat (Acute)
- 2.440
- Rat (Chronic Oral)
- 3.320
- Fathead Minnow
- 3.330
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 453.980
- Hydration Free Energy
- -13.120
- Log(D) at pH=7.4
- -0.280
- Log(P)
- -1.96
- Log S
- -0.9
- Log(Vapor Pressure)
- -12.13
- Melting Point
- 155.34
- pKa Acid
- 5.74
- pKa Basic
- 2.45
No predicted protein targets found for this compound.