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Trifasciatine A
- Family: Plantae - Dracaenaceae
- Kingdom: Plantae
-
Class: Saponin
- Subclass: Steroidal Saponin
| Canonical Smiles | [C@H](C(=O)c1c(c(c(cc1)O)OC)O)(Cc1cc2c(cc1)OCO2)CO |
|---|---|
| InChI | InChI=1S/C18H18O7/c1-23-18-13(20)4-3-12(17(18)22)16(21)11(8-19)6-10-2-5-14-15(7-10)25-9-24-14/h2-5,7,11,19-20,22H,6,8-9H2,1H3/t11-/m0/s1 |
| InChIKey | QCFWWXPUKOYGIT-NSHDSACASA-N |
| Formula | C18H18O7 |
| HBA | 7 |
| HBD | 3 |
| MW | 346.34 |
| Rotatable Bonds | 6 |
| TPSA | 105.45 |
| LogP | 1.87 |
| Number Rings | 3 |
| Number Aromatic Rings | 2 |
| Heavy Atom Count | 25 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.28 |
| Exact Mass | 346.11 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Sansevieria trifasciata | Dracaenaceae | Plantae | 39534 |
| 2 | Sansevieria trifasciata | Dracaenaceae | Plantae | 39534 |
Showing of synonyms
Trifasciatine A
- Tchegnitegni BT, Teponno RB, et al. (2017). A dihydrochalcone derivative and further steroidal saponins from Sansevieria trifasciata Prain.. Zeitschrift fur Naturforschung. C, Journal of biosciences,2017, 72(11-12), 477-482. [View] [PubMed]
- Tchegnitegni B, Teponno R, et al. (2015). Sappanin-type homoisoflavonoids from Sansevieria trifasciata Prain. Phytochemistry Letters, 2015, 12, 262-266. [View]
Pubchem:
132580503
No compound-protein relationship available.
SMILES: c1ccccc1C(=O)CCc(c2)ccc(c23)OCO3
Level: 1
Mol. Weight: 346.34 g/mol
SMILES: O1COc(c12)cccc2
Level: 0
Mol. Weight: 346.34 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 346.34 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.06
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.88
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.89
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 1.06
- Plasma Protein Binding
- 83.14
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Inhibitor
- CYP 1A2 Substrate
- Substrate
- CYP 2C19 Inhibitor
- Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 12.56
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.59
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.99
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 5.61
- Micronucleos
- Toxic
- NR-AhR
- Toxic
- 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
- -0.17
- Rat (Acute)
- 2.16
- Rat (Chronic Oral)
- 2.9
- Fathead Minnow
- 4.13
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 426.59
- Hydration Free Energy
- -9.87
- Log(D) at pH=7.4
- 2.41
- Log(P)
- 2.02
- Log S
- -4.04
- Log(Vapor Pressure)
- -7.7
- Melting Point
- 144.15
- pKa Acid
- 6.33
- pKa Basic
- 2.49
No predicted protein targets found for this compound.