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6′-O-menthiafoloylmussaenosidic acid-11-(5-O-beta-D-fructopyranosyl) ester
- Family: Plantae - Plantaginaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Iridoid Glycoside
| Canonical Smiles | C=C[C@@](CC/C=C(/C(=O)OCC1O[C@@H](OC2OC=C(C3C2[C@@](C)(O)CC3)C(=O)OC2COC(C(C2O)O)(O)CO)[C@H](C([C@@H]1O)O)O)\C)(O)C |
|---|---|
| InChI | InChI=1S/C32H48O17/c1-5-30(3,41)9-6-7-15(2)26(39)44-12-18-21(34)23(36)24(37)29(48-18)49-28-20-16(8-10-31(20,4)42)17(11-45-28)27(40)47-19-13-46-32(43,14-33)25(38)22(19)35/h5,7,11,16,18-25,28-29,33-38,41-43H,1,6,8-10,12-14H2,2-4H3/b15-7+/t16?,18?,19?,20?,21-,22?,23?,24+,25?,28?,29+,30+,31+,32?/m1/s1 |
| InChIKey | GLPBHAYGDOGJOS-KKJKHBLJSA-N |
| Formula | C32H48O17 |
| HBA | 17 |
| HBD | 9 |
| MW | 704.72 |
| Rotatable Bonds | 12 |
| TPSA | 271.59 |
| LogP | -2.62 |
| Number Rings | 4 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 49 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.75 |
| Exact Mass | 704.29 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Anarrhinum pedatum | Plantaginaceae | Plantae | 2500742 |
Showing of synonyms
6′-O-menthiafoloylmussaenosidic acid-11-(5-O-beta-D-fructopyranosyl) ester
No compound-protein relationship available.
SMILES: C1OCCCC1OC(=O)C2=COC(C(C23)CCC3)OC4CCCCO4
Level: 2
Mol. Weight: 704.72 g/mol
SMILES: C1OCCCC1OC(=O)C2=COCC(C23)CCC3
Level: 1
Mol. Weight: 704.72 g/mol
SMILES: C1CCC(C12)C(OC=C2)OC3CCCCO3
Level: 1
Mol. Weight: 704.72 g/mol
SMILES: C1CCC(C12)COC=C2
Level: 0
Mol. Weight: 704.72 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 704.72 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.49
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -4.87
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 77.38
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.79
- Plasma Protein Binding
- 29.11
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- 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
- 4.1
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- -4.25
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.68
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 5.81
- 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
- -142636.25
- Rat (Acute)
- 2.91
- Rat (Chronic Oral)
- 4.17
- Fathead Minnow
- 194.57
- 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
- 10432.39
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -0.12
- Log(P)
- -1.22
- Log S
- -1.4
- Log(Vapor Pressure)
- -364.07
- Melting Point
- 164.94
- pKa Acid
- 3.49
- pKa Basic
- 4.84