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(7beta)-7-O-methylmorroniside
- Family: Plantae - Rubiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Iridoid Glycoside
| Canonical Smiles | COC1O[C@H](C)[C@]2([C@](C1)(C)C(=CO[C@@H]2O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C(=O)OC)C |
|---|---|
| InChI | InChI=1S/C20H32O11/c1-9-20(3)18(31-17-15(24)14(23)13(22)11(7-21)30-17)28-8-10(16(25)27-5)19(20,2)6-12(26-4)29-9/h8-9,11-15,17-18,21-24H,6-7H2,1-5H3/t9-,11-,12?,13-,14+,15-,17+,18-,19+,20-/m1/s1 |
| InChIKey | QJKMLNVIDYJKMI-OUTUWESISA-N |
| Formula | C20H32O11 |
| HBA | 11 |
| HBD | 4 |
| MW | 448.47 |
| Rotatable Bonds | 5 |
| TPSA | 153.37 |
| LogP | -0.99 |
| Number Rings | 3 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 31 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.85 |
| Exact Mass | 448.19 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Mussaenda luteola | Rubiaceae | Plantae | 43523 |
Showing of synonyms
(7beta)-7-O-methylmorroniside
No compound-protein relationship available.
SMILES: C1COCC(C12)C(OC=C2)OC3CCCCO3
Level: 1
Mol. Weight: 448.47 g/mol
SMILES: C1=COCC(C12)COCC2
Level: 0
Mol. Weight: 448.47 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 448.47 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.39
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.840
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -1.84
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.690
- Plasma Protein Binding
- 62.05
- 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
- 4.920
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -2.820
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.850
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 5.340
- 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
- -34.110
- Rat (Acute)
- 2.930
- Rat (Chronic Oral)
- 3.190
- Fathead Minnow
- 3.770
- 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
- 433.030
- Hydration Free Energy
- -6.580
- Log(D) at pH=7.4
- 0.720
- Log(P)
- -0.43
- Log S
- -1.48
- Log(Vapor Pressure)
- -11.11
- Melting Point
- 158.2
- pKa Acid
- 6.56
- pKa Basic
- 1.36