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1alpha-acetyl-3alpha-propionylvilasinin
- Family: Plantae - Meliaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Limonoid
| Canonical Smiles | CCC(=O)O[C@@H]1C[C@H](OC(=O)C)[C@]2([C@@H]3[C@]1(C)CO[C@H]3[C@H]([C@@]1([C@@H]2CC[C@@]2(C1=CC[C@H]2c1cocc1)C)C)O)C |
|---|---|
| InChI | InChI=1S/C31H42O7/c1-7-24(33)38-22-14-23(37-17(2)32)31(6)21-10-12-28(3)19(18-11-13-35-15-18)8-9-20(28)30(21,5)27(34)25-26(31)29(22,4)16-36-25/h9,11,13,15,19,21-23,25-27,34H,7-8,10,12,14,16H2,1-6H3/t19-,21-,22+,23-,25+,26-,27+,28-,29+,30-,31-/m0/s1 |
| InChIKey | WYMOHLOJGOGUOX-AIGIPMLOSA-N |
| Formula | C31H42O7 |
| HBA | 7 |
| HBD | 1 |
| MW | 526.67 |
| Rotatable Bonds | 4 |
| TPSA | 95.2 |
| LogP | 5.18 |
| Number Rings | 6 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 38 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.74 |
| Exact Mass | 526.29 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Turraea parvifolia | Meliaceae | Plantae | 201020 |
Showing of synonyms
1alpha-acetyl-3alpha-propionylvilasinin
CHEMBL2386307
No compound-protein relationship available.
SMILES: c1occc1C(CC2)C(C=23)CCC4C3CC5C6C(CO5)CCCC46
Level: 1
Mol. Weight: 526.67 g/mol
SMILES: C1CCC(C=12)CCC3C2CC4C5C(CO4)CCCC35
Level: 0
Mol. Weight: 526.67 g/mol
SMILES: c1ccoc1
Level: 0
Mol. Weight: 526.67 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.03
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.72
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -0.86
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.12
- Plasma Protein Binding
- 86.13
- 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
- 9.96
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.01
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.25
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 8.07
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Toxic
- 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
- -2158.39
- Rat (Acute)
- 3.84
- Rat (Chronic Oral)
- 2.32
- Fathead Minnow
- 8.84
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 427.3
- Hydration Free Energy
- -2.85
- Log(D) at pH=7.4
- 4.21
- Log(P)
- 4.41
- Log S
- -5.8
- Log(Vapor Pressure)
- -9.34
- Melting Point
- 175.71
- pKa Acid
- 8.6
- pKa Basic
- 4.43
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Corticosteroid-binding globulin | P08185 | CBG_HUMAN | Homo sapiens | 3 | 0.8319 |
| Corticosteroid-binding globulin | P08185 | CBG_HUMAN | Homo sapiens | 3 | 0.8319 |
| Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 2 | 0.7919 |
| Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 2 | 0.7919 |
| 17-beta-hydroxysteroid dehydrogenase 14 | Q9BPX1 | DHB14_HUMAN | Homo sapiens | 2 | 0.7834 |
| 17-beta-hydroxysteroid dehydrogenase 14 | Q9BPX1 | DHB14_HUMAN | Homo sapiens | 2 | 0.7834 |
| Steroid Delta-isomerase | P00947 | SDIS_COMTE | Comamonas testosteroni | 2 | 0.7563 |
| Steroid Delta-isomerase | P00947 | SDIS_COMTE | Comamonas testosteroni | 2 | 0.7563 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | P13922 | DRTS_PLAFK | Plasmodium falciparum | 2 | 0.7459 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | P13922 | DRTS_PLAFK | Plasmodium falciparum | 2 | 0.7459 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 3 | 0.7273 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 3 | 0.7273 |