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Rubescin J
- Family: Plantae - Meliaceae
- Kingdom: Plantae
- Class: Terpene
| Canonical Smiles | CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC=C2[C@]2(C1[C@@]1(C)C(=O)C=C[C@@]3(C1=C(C2=O)OC3)C)C)c1cocc1 |
|---|---|
| InChI | InChI=1S/C28H30O6/c1-15(29)34-18-12-26(3)17(16-9-11-32-13-16)6-7-19(26)27(4)22(18)28(5)20(30)8-10-25(2)14-33-21(23(25)28)24(27)31/h7-11,13,17-18,22H,6,12,14H2,1-5H3/t17-,18-,22?,25-,26-,27-,28+/m0/s1 |
| InChIKey | QTZUCYKCBUDWGA-QZXXZCBWSA-N |
| Formula | C28H30O6 |
| HBA | 6 |
| HBD | 0 |
| MW | 462.54 |
| Rotatable Bonds | 2 |
| TPSA | 82.81 |
| LogP | 4.68 |
| Number Rings | 6 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 34 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.54 |
| Exact Mass | 462.2 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Trichilia rubescens | Meliaceae | Plantae | 1672008 |
Showing of synonyms
Rubescin J
No compound-protein relationship available.
SMILES: c1occc1C(CC2)C(C=2C3C(=O)C4=C56)CCC3C6C(=O)C=CC5CO4
Level: 1
Mol. Weight: 462.54 g/mol
SMILES: C12=C3C(=O)C4C=5C(CCC5)CCC4C2C(=O)C=CC1CO3
Level: 0
Mol. Weight: 462.54 g/mol
SMILES: c1ccoc1
Level: 0
Mol. Weight: 462.54 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.8
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.66
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.88
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.56
- Plasma Protein Binding
- 85.36
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- 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
- Non-Inhibitor
Excretion
- Clearance
- 12.6
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.71
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.29
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 7.37
- 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
- Toxic
- T. Pyriformis
- -318.25
- Rat (Acute)
- 2.96
- Rat (Chronic Oral)
- 2.1
- Fathead Minnow
- 4.73
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Toxic
- SR-ATAD5
- Toxic
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 463.67
- Hydration Free Energy
- -3.03
- Log(D) at pH=7.4
- 3.64
- Log(P)
- 2.89
- Log S
- -5.24
- Log(Vapor Pressure)
- -8.31
- Melting Point
- 236.44
- pKa Acid
- 6.57
- pKa Basic
- 3.33
| 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 | 0.7740 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7691 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7524 |
| cGMP-dependent 3',5'-cyclic phosphodiesterase | O00408 | PDE2A_HUMAN | Homo sapiens | 2 | 0.7298 |
| Cytochrome P450 monooxygenase | Q5YNS8 | Q5YNS8_NOCFA | Nocardia farcinica | 2 | 0.7280 |
| 17-beta-hydroxysteroid dehydrogenase type 1 | P14061 | DHB1_HUMAN | Homo sapiens | 2 | 0.7270 |
| AGAP003309-PA | A0A1U7F4W2 | A0A1U7F4W2_ANOGA | Anopheles gambiae | 2 | 0.7269 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 2 | 0.7128 |
| Thymidine kinase | P0DTH5 | KITH_HHV11 | Human herpesvirus 1 | 3 | 0.7126 |
| High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A | O76083 | PDE9A_HUMAN | Homo sapiens | 2 | 0.7076 |
| Metallo-beta-lactamase type 2 | C7C422 | BLAN1_KLEPN | Klebsiella pneumoniae | 2 | 0.7018 |
| Prothrombin | P00734 | THRB_HUMAN | Homo sapiens | 2 | 0.7004 |