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1alpha,3alpha-diacetyl-7alpha-tigloylvilasinin
- Family: Plantae - Meliaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Limonoid
| Canonical Smiles | C/C=C(/C(O[C@@H]1[C@@H]2OC[C@]3([C@H]2[C@]([C@@H]2[C@]1(C)C1=CC[C@H]([C@@]1(CC2)C)c1ccoc1)(C)[C@H](C[C@H]3OC(=O)C)OC(=O)C)C)C)\C |
|---|---|
| InChI | InChI=1S/C36H50O7/c1-10-20(2)21(3)41-32-30-31-34(7,19-40-30)28(42-22(4)37)17-29(43-23(5)38)36(31,9)27-13-15-33(6)25(24-14-16-39-18-24)11-12-26(33)35(27,32)8/h10,12,14,16,18,21,25,27-32H,11,13,15,17,19H2,1-9H3/b20-10+/t21?,25-,27-,28+,29-,30+,31-,32+,33-,34+,35-,36-/m0/s1 |
| InChIKey | JPBNTHWTGXINTA-XTSZQCROSA-N |
| Formula | C36H50O7 |
| HBA | 7 |
| HBD | 0 |
| MW | 594.79 |
| Rotatable Bonds | 6 |
| TPSA | 84.2 |
| LogP | 7.16 |
| Number Rings | 6 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 43 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.72 |
| Exact Mass | 594.36 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Turraea parvifolia | Meliaceae | Plantae | 201020 |
Showing of synonyms
1alpha,3alpha-diacetyl-7alpha-tigloylvilasinin
No compound-protein relationship available.
SMILES: c1occc1C(CC2)C(C=23)CCC4C3CC5C6C(CO5)CCCC46
Level: 1
Mol. Weight: 594.79 g/mol
SMILES: C1CCC(C=12)CCC3C2CC4C5C(CO4)CCCC35
Level: 0
Mol. Weight: 594.79 g/mol
SMILES: c1ccoc1
Level: 0
Mol. Weight: 594.79 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.97
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.76
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 8.68
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.49
- Plasma Protein Binding
- 93.11
- 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
- Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 8.67
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.84
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.2
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 8.37
- Micronucleos
- Safe
- 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
- -19428.86
- Rat (Acute)
- 3.75
- Rat (Chronic Oral)
- 2.22
- Fathead Minnow
- 43.97
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 373.27
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 5.6
- Log(P)
- 6.86
- Log S
- -6.9
- Log(Vapor Pressure)
- -8.28
- Melting Point
- 157.98
- pKa Acid
- 10.24
- pKa Basic
- 5.21
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Beta-secretase 1 | P56817 | BACE1_HUMAN | Homo sapiens | 2 | 0.7459 |
| Beta-secretase 1 | P56817 | BACE1_HUMAN | Homo sapiens | 2 | 0.7459 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 3 | 0.7436 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 3 | 0.7436 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 2 | 0.7280 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 2 | 0.7280 |
| 3',5'-cyclic-AMP phosphodiesterase 4D | Q08499 | PDE4D_HUMAN | Homo sapiens | 2 | 0.7201 |
| 3',5'-cyclic-AMP phosphodiesterase 4D | Q08499 | PDE4D_HUMAN | Homo sapiens | 2 | 0.7201 |
| Carminomycin 4-O-methyltransferase DnrK | Q06528 | DNRK_STRPE | Streptomyces peucetius | 2 | 0.7089 |
| Carminomycin 4-O-methyltransferase DnrK | Q06528 | DNRK_STRPE | Streptomyces peucetius | 2 | 0.7089 |