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Turraflorin D
- 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](OC(=O)C)[C@@]2(C(=CC[C@H]2C2=CC(OC2=O)O)C1=C)C |
|---|---|
| InChI | InChI=1S/C31H38O10/c1-15-19-9-10-20(18-13-24(36)41-28(18)37)31(19,7)27(40-17(3)33)26(39-16(2)32)25(15)30(6)12-11-22(34)29(4,5)21(30)14-23(35)38-8/h9,11-13,20-21,24-27,36H,1,10,14H2,2-8H3/t20-,21-,24?,25+,26+,27-,30-,31+/m0/s1 |
| InChIKey | HEPLAHWLFUWZMI-FMKKAOTQSA-N |
| Formula | C31H38O10 |
| HBA | 10 |
| HBD | 1 |
| MW | 570.64 |
| Rotatable Bonds | 6 |
| TPSA | 142.5 |
| LogP | 3.14 |
| Number Rings | 4 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 41 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.58 |
| Exact Mass | 570.25 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Turraea floribunda | Meliaceae | Plantae | 992802 |
Showing of synonyms
Turraflorin D
- McFarland K, Mulholland DA, et al. (2004). Limonoids from Turraea floribunda (Meliaceae). Phytochemistry, 2004, 65(14), 2031–2037. [View]
Pubchem:
12150035
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: 570.64 g/mol
SMILES: O=C1C=CC(CC1)C(C2=C)CCC(C2=3)CCC3
Level: 1
Mol. Weight: 570.64 g/mol
SMILES: C=C1CCCC(C1=2)C(CC2)C3=CCOC3=O
Level: 1
Mol. Weight: 570.64 g/mol
SMILES: C=C1CCCC(C1=2)CCC2
Level: 0
Mol. Weight: 570.64 g/mol
SMILES: O=C1C=CCCC1
Level: 0
Mol. Weight: 570.64 g/mol
SMILES: O=C1C=CCO1
Level: 0
Mol. Weight: 570.64 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.98
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.860
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -1.32
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.780
- Plasma Protein Binding
- 85.29
- 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
- 10.890
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.250
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.930
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 8.130
- 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
- -3100.660
- Rat (Acute)
- 3.500
- Rat (Chronic Oral)
- 2.430
- Fathead Minnow
- 13.510
- 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
- 448.780
- Hydration Free Energy
- -2.910
- Log(D) at pH=7.4
- 2.260
- Log(P)
- 2.65
- Log S
- -4.84
- Log(Vapor Pressure)
- -9.08
- Melting Point
- 205.59
- pKa Acid
- 7.22
- pKa Basic
- 2.82
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.8130 |
| Liver carboxylesterase 1 | P23141 | EST1_HUMAN | Homo sapiens | 3 | 0.8120 |
| Angiotensin-converting enzyme | Q10714 | ACE_DROME | Drosophila melanogaster | 3 | 0.7090 |
| 11-beta-hydroxysteroid dehydrogenase 1 | P28845 | DHI1_HUMAN | Homo sapiens | 3 | 0.7010 |