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Molucensin N
- Family: Plantae - Meliaceae
- Kingdom: Plantae
-
Class: Terpene
- Subclass: Triterpene
| Canonical Smiles | COC(=O)C[C@@H]1C2[C@H](CC(=O)C1(C)C)O[C@]13C(=C)[C@@H]2CC[C@@]3(C)[C@@H](OC(=O)C1)C1=CC(OC1=O)O |
|---|---|
| InChI | InChI=1S/C26H32O9/c1-12-13-6-7-25(4)22(14-8-19(29)34-23(14)31)33-20(30)11-26(12,25)35-16-10-17(27)24(2,3)15(21(13)16)9-18(28)32-5/h8,13,15-16,19,21-22,29H,1,6-7,9-11H2,2-5H3/t13-,15+,16-,19?,21?,22-,25-,26-/m0/s1 |
| InChIKey | QEXIDDPOICCNFZ-OOKCOHRISA-N |
| Formula | C26H32O9 |
| HBA | 9 |
| HBD | 1 |
| MW | 488.53 |
| Rotatable Bonds | 3 |
| TPSA | 125.43 |
| LogP | 2.01 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 35 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.69 |
| Exact Mass | 488.2 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Entandrophragma congoënse | Meliaceae | Plantae | 2590899 |
Showing of synonyms
Molucensin N
No compound-protein relationship available.
SMILES: C1CC(=O)CC(O2)C1C(C3=C)CCC(C234)C(OC(=O)C4)C5=CCOC5=O
Level: 1
Mol. Weight: 488.53 g/mol
SMILES: C1CC(=O)CC(O2)C1C(C3=C)CCC(C234)COC(=O)C4
Level: 0
Mol. Weight: 488.53 g/mol
SMILES: O=C1C=CCO1
Level: 0
Mol. Weight: 488.53 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.1
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.980
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.99
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.760
- Plasma Protein Binding
- 57.91
- 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
- 6.050
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.140
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.240
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 6.670
- 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
- Safe
- T. Pyriformis
- -294.400
- Rat (Acute)
- 4.280
- Rat (Chronic Oral)
- 1.970
- Fathead Minnow
- 4.110
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Toxic
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 498.120
- Hydration Free Energy
- -2.800
- Log(D) at pH=7.4
- 1.670
- Log(P)
- 1.46
- Log S
- -4.73
- Log(Vapor Pressure)
- -9.48
- Melting Point
- 254.69
- pKa Acid
- 5.82
- pKa Basic
- 4.23
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Liver carboxylesterase 1 | P23141 | EST1_HUMAN | Homo sapiens | 3 | 0.7166 |