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Trifasciatine B
- Family: Plantae - Dracaenaceae
- Kingdom: Plantae
-
Class: Flavonoid
- Subclass: Flavone
| Canonical Smiles | c1(ccc2c(c1OC)OC[C@@](C2=O)(Cc1cc2c(cc1)OCO2)O)C |
|---|---|
| InChI | InChI=1S/C19H18O6/c1-11-3-5-13-17(16(11)22-2)23-9-19(21,18(13)20)8-12-4-6-14-15(7-12)25-10-24-14/h3-7,21H,8-10H2,1-2H3/t19-/m1/s1 |
| InChIKey | CVIORMBYBSBVQO-LJQANCHMSA-N |
| Formula | C19H18O6 |
| HBA | 6 |
| HBD | 1 |
| MW | 342.35 |
| Rotatable Bonds | 3 |
| TPSA | 74.22 |
| LogP | 2.28 |
| Number Rings | 4 |
| Number Aromatic Rings | 2 |
| Heavy Atom Count | 25 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.32 |
| Exact Mass | 342.11 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Sansevieria trifasciata | Dracaenaceae | Plantae | 39534 |
Showing of synonyms
Trifasciatine B
- Tchegnitegni B, Teponno R, et al. (2015). Sappanin-type homoisoflavonoids from Sansevieria trifasciata Prain. Phytochemistry Letters, 2015, 12, 262-266. [View]
Pubchem:
132580504
No compound-protein relationship available.
SMILES: O1COc(c12)ccc(c2)CC(C3=O)COc(c34)cccc4
Level: 1
Mol. Weight: 342.35 g/mol
SMILES: c1cccc(c12)OCCC2=O
Level: 0
Mol. Weight: 342.35 g/mol
SMILES: O1COc(c12)cccc2
Level: 0
Mol. Weight: 342.35 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.76
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.59
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.44
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.36
- Plasma Protein Binding
- 83.86
- 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
- Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 9.97
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.71
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.61
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 5.59
- 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
- -1.15
- Rat (Acute)
- 2.13
- Rat (Chronic Oral)
- 1.61
- Fathead Minnow
- 4.57
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Toxic
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 409.17
- Hydration Free Energy
- -7.31
- Log(D) at pH=7.4
- 2.76
- Log(P)
- 3.22
- Log S
- -3.57
- Log(Vapor Pressure)
- -7.64
- Melting Point
- 138.07
- pKa Acid
- 8.23
- pKa Basic
- 1.2
No predicted protein targets found for this compound.