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Turbinoside A
- Family: Plantae - Sapindaceae
- Kingdom: Plantae
-
Class: Glycoside
- Subclass: Farnesyl Glycoside
| Canonical Smiles | OC/C(=C/CC/C(=C/CC/C(=C/CO[C@@H]1OC(CO[C@@H]2OC(C)[C@@H]([C@@H](C2O)O)O)[C@H]([C@@H](C1O[C@@H]1OC(C)[C@@H]([C@@H](C1O)O[C@@H]1OC(CO)[C@H]([C@@H](C1O)O)O)O)O)O)/C)/C)/C |
|---|---|
| InChI | InChI=1S/C39H66O20/c1-17(9-7-11-19(3)14-40)8-6-10-18(2)12-13-52-39-35(30(48)27(45)23(57-39)16-53-36-31(49)28(46)24(42)20(4)54-36)59-38-33(51)34(25(43)21(5)55-38)58-37-32(50)29(47)26(44)22(15-41)56-37/h8,11-12,20-51H,6-7,9-10,13-16H2,1-5H3/b17-8+,18-12+,19-11+/t20?,21?,22?,23?,24-,25-,26+,27+,28-,29-,30-,31?,32?,33?,34-,35?,36+,37-,38-,39+/m0/s1 |
| InChIKey | HIRCBSWVNWJEQE-JFWKTGMXSA-N |
| Formula | C39H66O20 |
| HBA | 20 |
| HBD | 12 |
| MW | 854.94 |
| Rotatable Bonds | 18 |
| TPSA | 316.6 |
| LogP | -3.28 |
| Number Rings | 4 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 59 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.85 |
| Exact Mass | 854.41 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Pancovia turbinata | Sapindaceae | Plantae | — |
Showing of synonyms
Turbinoside A
No compound-protein relationship available.
SMILES: O1CCCCC1OCC2CCC(CO2)OC(OCC3)CC3OC4CCCCO4
Level: 3
Mol. Weight: 854.94 g/mol
SMILES: O1CCCCC1OCC2CCC(CO2)OC3CCCCO3
Level: 2
Mol. Weight: 854.94 g/mol
SMILES: O1CCCCC1OC2CC(OCC2)OC3CCCOC3
Level: 2
Mol. Weight: 854.94 g/mol
SMILES: O1CCCCC1COC2CCCCO2
Level: 1
Mol. Weight: 854.94 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 854.94 g/mol
SMILES: C1COCCC1OC2CCCCO2
Level: 1
Mol. Weight: 854.94 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 854.94 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.5
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 64.67
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 9286.13
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.87
- Plasma Protein Binding
- 42.85
- 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
- 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
- 3.42
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- -213.08
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.66
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 7.23
- 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
- -16853113.57
- Rat (Acute)
- 2.65
- Rat (Chronic Oral)
- 4.93
- Fathead Minnow
- 21282.01
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 1891121.6
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 0.0
- Log(P)
- -0.43
- Log S
- -1.74
- Log(Vapor Pressure)
- -62155.62
- Melting Point
- 154.74
- pKa Acid
- -392.62
- pKa Basic
- 3.92
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 | P50172 | DHI1_MOUSE | Mus musculus | 3 | 0.8580 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.8167 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7672 |
| Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 2 | 0.7650 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 3 | 0.7498 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7407 |
| Avidin | P02701 | AVID_CHICK | Gallus gallus | 2 | 0.7081 |