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7alpha-morroniside
- Family: Plantae - Rubiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Iridoid Glycoside
| Canonical Smiles | OC[C@H]1O[C@H](O[C@H]2OC=C([C@]3([C@]2(C)[C@@H](C)OC(C3)O)C)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C19H30O11/c1-8-19(3)17(30-16-14(24)13(23)12(22)10(6-20)29-16)27-7-9(15(25)26-4)18(19,2)5-11(21)28-8/h7-8,10-14,16-17,20-24H,5-6H2,1-4H3/t8-,10-,11?,12-,13+,14-,16-,17-,18+,19-/m1/s1 |
| InChIKey | CHAQVLWQRCMNIX-LGNDIUBWSA-N |
| Formula | C19H30O11 |
| HBA | 11 |
| HBD | 5 |
| MW | 434.44 |
| Rotatable Bonds | 4 |
| TPSA | 164.37 |
| LogP | -1.64 |
| Number Rings | 3 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 30 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.84 |
| Exact Mass | 434.18 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Mussaenda luteola | Rubiaceae | Plantae | 43523 |
Showing of synonyms
7alpha-morroniside
No compound-protein relationship available.
SMILES: C1COCC(C12)C(OC=C2)OC3CCCCO3
Level: 1
Mol. Weight: 434.44 g/mol
SMILES: C1=COCC(C12)COCC2
Level: 0
Mol. Weight: 434.44 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 434.44 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.55
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.940
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -1.59
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.650
- Plasma Protein Binding
- 61.53
- 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
- 4.140
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -3.250
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.720
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.460
- 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
- -21.270
- Rat (Acute)
- 2.620
- Rat (Chronic Oral)
- 3.270
- Fathead Minnow
- 3.470
- 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
- 453.070
- Hydration Free Energy
- -10.650
- Log(D) at pH=7.4
- 0.230
- Log(P)
- -1.34
- Log S
- -1.2
- Log(Vapor Pressure)
- -11.94
- Melting Point
- 151.85
- pKa Acid
- 6.2
- pKa Basic
- 2.6
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| beta-glucosidase | Q92AS9 | Q92AS9_LISIN | Listeria innocua serovar 6a | 3 | 0.7326 |