Trifasciatoside A
- Family: Plantae - Dracaenaceae
- Kingdom: Plantae
-
Class: Steroid
- Subclass: Saponin
| Canonical Smiles | OC[C@H]1O[C@@H](O[C@@H]2C[C@H](O)CC3=CC[C@@H]4[C@@H]([C@@]23C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@H](C)[C@]2(O3)CC[C@@](O2)(C)CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C50H80O23/c1-19-31-27(72-50(19)11-10-47(3,73-50)18-65-44-39(62)37(60)34(57)28(15-51)67-44)14-25-23-7-6-21-12-22(53)13-30(49(21,5)24(23)8-9-48(25,31)4)69-46-42(71-45-40(63)36(59)32(55)20(2)66-45)41(35(58)29(16-52)68-46)70-43-38(61)33(56)26(54)17-64-43/h6,19-20,22-46,51-63H,7-18H2,1-5H3/t19-,20-,22+,23+,24-,25-,26+,27-,28+,29+,30+,31-,32-,33-,34+,35+,36+,37-,38+,39+,40+,41-,42+,43-,44+,45-,46-,47-,48-,49-,50-/m0/s1 |
| InChIKey | IFIRIVWJDDUGKQ-XVUIIYJASA-N |
| Formula | C50H80O23 |
| HBA | 23 |
| HBD | 13 |
| MW | 1049.17 |
| Rotatable Bonds | 11 |
| TPSA | 355.29 |
| LogP | -3.24 |
| Number Rings | 10 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 73 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.96 |
| Exact Mass | 1048.51 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Sansevieria trifasciata | Dracaenaceae | Plantae | 39534 |
Showing of synonyms
No compound-protein relationship available.
SMILES: O1CCCCC1OCC(O2)CCC23CC4C5C(CC4O3)C6C(CC5)C7C(=CC6)CCCC7OC8OCCC(OC9CCCCO9)C8OC1CCCCO1
Level: 4
Mol. Weight: 1049.17 g/mol
SMILES: O1CCCCC1OCC(O2)CCC23CC4C5C(CC4O3)C6C(CC5)C7C(=CC6)CCCC7OC(OCCC8)C8OC9CCCCO9
Level: 3
Mol. Weight: 1049.17 g/mol
SMILES: O1CCCCC1OCC(O2)CCC23CC4C5C(CC4O3)C6C(CC5)C7C(=CC6)CCCC7OC(OCC8)CC8OC9CCCCO9
Level: 3
Mol. Weight: 1049.17 g/mol
SMILES: O1CCCC12CC3C4C(CC3O2)C5C(CC4)C6C(=CC5)CCCC6OC7OCCC(OC8CCCCO8)C7OC9CCCCO9
Level: 3
Mol. Weight: 1049.17 g/mol
SMILES: O1CCCCC1OCC(O2)CCC23CC4C5C(CC4O3)C6C(CC5)C7C(=CC6)CCCC7OC8CCCCO8
Level: 2
Mol. Weight: 1049.17 g/mol
SMILES: O1CCCC12CC3C4C(CC3O2)C5C(CC4)C6C(=CC5)CCCC6OC(OCCC7)C7OC8CCCCO8
Level: 2
Mol. Weight: 1049.17 g/mol
SMILES: O1CCCC12CC3C4C(CC3O2)C5C(CC4)C6C(=CC5)CCCC6OC(OCC7)CC7OC8CCCCO8
Level: 2
Mol. Weight: 1049.17 g/mol
SMILES: O1CCCCC1OC2C(COCC2)OC3CCCCO3
Level: 2
Mol. Weight: 1049.17 g/mol
SMILES: O1CCCCC1OCC(O2)CCC23CC4C5C(CC4O3)C6C(CC5)C7C(=CC6)CCCC7
Level: 1
Mol. Weight: 1049.17 g/mol
SMILES: O1CCCC12CC3C4C(CC3O2)C5C(CC4)C6C(=CC5)CCCC6OC7CCCCO7
Level: 1
Mol. Weight: 1049.17 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1049.17 g/mol
SMILES: C1COCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1049.17 g/mol
SMILES: O1CCCC12CC3C4C(CC3O2)C5C(CC4)C6C(=CC5)CCCC6
Level: 0
Mol. Weight: 1049.17 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 1049.17 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.61
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 213432.780
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 27894036.84
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.730
- Plasma Protein Binding
- 72.92
- 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
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 1.000
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -648744.520
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -1.350
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.050
- 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
- -50626332649.980
- Rat (Acute)
- 3.930
- Rat (Chronic Oral)
- 108.360
- Fathead Minnow
- 63904967.440
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 5694053654.640
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- -3153.620
- Log(P)
- -1.56
- Log S
- -2.28
- Log(Vapor Pressure)
- -187502106.17
- Melting Point
- 243.59
- pKa Acid
- -1366149.85
- pKa Basic
- -10974.0
No predicted protein targets found for this compound.