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Turraflorin F
- Family: Plantae - Meliaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Tetranortriterpenoid
| Canonical Smiles | COC(=O)C[C@@H]1[C@](C)(C=CC(=O)C1(C)C)[C@H]1[C@@H](OC(=O)C)[C@H](O)[C@@]2(C(=CC[C@H]2C2=CCOC2=O)C1=C)C |
|---|---|
| InChI | InChI=1S/C29H36O8/c1-15-18-8-9-19(17-11-13-36-26(17)34)29(18,6)25(33)24(37-16(2)30)23(15)28(5)12-10-21(31)27(3,4)20(28)14-22(32)35-7/h8,10-12,19-20,23-25,33H,1,9,13-14H2,2-7H3/t19-,20-,23+,24+,25-,28-,29+/m0/s1 |
| InChIKey | STNAPRSONZCDSL-HJUXBERBSA-N |
| Formula | C29H36O8 |
| HBA | 8 |
| HBD | 1 |
| MW | 512.6 |
| Rotatable Bonds | 5 |
| TPSA | 116.2 |
| LogP | 3.25 |
| Number Rings | 4 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 37 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.59 |
| Exact Mass | 512.24 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Turraea floribunda | Meliaceae | Plantae | 992802 |
Showing of synonyms
Turraflorin F
- McFarland K, Mulholland DA, et al. (2004). Limonoids from Turraea floribunda (Meliaceae). Phytochemistry, 2004, 65(14), 2031–2037. [View]
No compound-protein relationship available.
SMILES: O=C1C=CC(CC1)C(C2=C)CCC(C2=3)C(CC3)C4=CCOC4=O
Level: 2
Mol. Weight: 512.6 g/mol
SMILES: O=C1C=CC(CC1)C(C2=C)CCC(C2=3)CCC3
Level: 1
Mol. Weight: 512.6 g/mol
SMILES: C=C1CCCC(C1=2)C(CC2)C3=CCOC3=O
Level: 1
Mol. Weight: 512.6 g/mol
SMILES: C=C1CCCC(C1=2)CCC2
Level: 0
Mol. Weight: 512.6 g/mol
SMILES: O=C1C=CCCC1
Level: 0
Mol. Weight: 512.6 g/mol
SMILES: O=C1C=CCO1
Level: 0
Mol. Weight: 512.6 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.86
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.870
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -2.41
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.940
- Plasma Protein Binding
- 82.17
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- 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
- Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 10.390
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.330
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.740
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 7.420
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -613.200
- Rat (Acute)
- 3.510
- Rat (Chronic Oral)
- 2.300
- Fathead Minnow
- 4.830
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 471.070
- Hydration Free Energy
- -2.880
- Log(D) at pH=7.4
- 2.660
- Log(P)
- 2.88
- Log S
- -4.72
- Log(Vapor Pressure)
- -8.77
- Melting Point
- 203.8
- pKa Acid
- 7.53
- pKa Basic
- 3.32
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 3 | 0.7984 |
| Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial | Q0QF01 | SDHA_PIG | Sus scrofa | 3 | 0.7646 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 3 | 0.7615 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 2 | 0.7531 |
| N-alpha-acetyltransferase 50 | Q9GZZ1 | NAA50_HUMAN | Homo sapiens | 3 | 0.7242 |