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Tenuifoline
- Family: Plantae - Polygalaceae
- Kingdom: Plantae
- Class: Terpene
| Canonical Smiles | OCC1OC(O[C@H]2[C@@H](O)C[C@]3(C(C2(C)C)CC[C@@]2(C3CC=C3[C@@]2(CO)C[C@H]([C@@]2(C3CC(C)(C)CC2)C(=O)O)O)C)C)C(C(C1O)O)O |
|---|---|
| InChI | InChI=1S/C36H58O11/c1-31(2)11-12-36(30(44)45)19(13-31)18-7-8-23-33(5)14-20(39)28(47-29-27(43)26(42)25(41)21(16-37)46-29)32(3,4)22(33)9-10-34(23,6)35(18,17-38)15-24(36)40/h7,19-29,37-43H,8-17H2,1-6H3,(H,44,45)/t19?,20-,21?,22?,23?,24+,25?,26?,27?,28-,29?,33-,34+,35-,36+/m0/s1 |
| InChIKey | FOHWKVGFCSRHBZ-YSFLEZLPSA-N |
| Formula | C36H58O11 |
| HBA | 10 |
| HBD | 8 |
| MW | 666.85 |
| Rotatable Bonds | 5 |
| TPSA | 197.37 |
| LogP | 1.97 |
| Number Rings | 6 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 47 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.92 |
| Exact Mass | 666.4 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Polygala ruwenzoriensis | Polygalaceae | Plantae | 4275 |
Showing of synonyms
Tenuifoline
- Peroni E, Fernández RF, et al. (2016). Natural Triterpene Glycosides for Antibody Recognition. Planta Medica Letters 2016; 3(01): e2-e7. [View]
No compound-protein relationship available.
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6
Level: 1
Mol. Weight: 666.85 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 666.85 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 666.85 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.04
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -5.29
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 33.08
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.95
- Plasma Protein Binding
- 80.97
- 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
- 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
- Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 1.61
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -4.49
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.16
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 5.62
- 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
- -59971.2
- Rat (Acute)
- 3.03
- Rat (Chronic Oral)
- 3.59
- Fathead Minnow
- 89.65
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 3094.74
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 2.07
- Log(P)
- 2.86
- Log S
- -2.85
- Log(Vapor Pressure)
- -81.23
- Melting Point
- 257.27
- pKa Acid
- 3.12
- pKa Basic
- 7.95
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Pancreatic alpha-amylase | P04746 | AMYP_HUMAN | Homo sapiens | 4 | 0.7913 |
| beta-glucosidase | Q92AS9 | Q92AS9_LISIN | Listeria innocua serovar 6a | 3 | 0.7569 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.7355 |