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Trigilgianin
- Family: Plantae - Meliaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Limonoid
| Canonical Smiles | COC1OC(=O)C(=C1)[C@@H]1C[C@@H]2[C@]3([C@@]1(C)C(O)CC1[C@@]3(C)C(=O)C[C@@H]3[C@]1(C)C=CC(=O)C3(C)C)O2 |
|---|---|
| InChI | InChI=1S/C27H34O7/c1-23(2)15-11-19(30)26(5)16(24(15,3)8-7-17(23)28)12-18(29)25(4)14(10-20-27(25,26)34-20)13-9-21(32-6)33-22(13)31/h7-9,14-16,18,20-21,29H,10-12H2,1-6H3/t14-,15-,16?,18?,20+,21?,24-,25+,26-,27+/m0/s1 |
| InChIKey | XWMNUQXKBQFDQU-WPHQFIHESA-N |
| Formula | C27H34O7 |
| HBA | 7 |
| HBD | 1 |
| MW | 470.56 |
| Rotatable Bonds | 2 |
| TPSA | 102.43 |
| LogP | 2.75 |
| Number Rings | 6 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 34 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.74 |
| Exact Mass | 470.23 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Trichilia gilgiana | Meliaceae | Plantae | 2709000 |
Showing of synonyms
Trigilgianin
No compound-protein relationship available.
SMILES: O=C1OCC=C1C(CC(C234)O4)C2CCC5C3C(=O)CC6C5C=CC(=O)C6
Level: 1
Mol. Weight: 470.56 g/mol
SMILES: C123C(O3)CCC1CCC4C2C(=O)CC5C4C=CC(=O)C5
Level: 0
Mol. Weight: 470.56 g/mol
SMILES: O=C1C=CCO1
Level: 0
Mol. Weight: 470.56 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.19
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.780
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.46
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.500
- Plasma Protein Binding
- 53.15
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Non-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
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 11.930
- Organic Cation Transporter 2
- Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.070
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.410
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 6.920
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Toxic
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Toxic
- T. Pyriformis
- -248.060
- Rat (Acute)
- 4.520
- Rat (Chronic Oral)
- 1.560
- Fathead Minnow
- 3.990
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Toxic
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 494.200
- Hydration Free Energy
- -2.820
- Log(D) at pH=7.4
- 2.160
- Log(P)
- 1.38
- Log S
- -4.23
- Log(Vapor Pressure)
- -8.29
- Melting Point
- 243.75
- pKa Acid
- 4.34
- pKa Basic
- 3.0
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Macrophage metalloelastase | P39900 | MMP12_HUMAN | Homo sapiens | 3 | 0.9456 |