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Rubescin B
- Family: Plantae - Meliaceae
- Kingdom: Plantae
- Class: Lignan
| Canonical Smiles | O[C@@H]1[C@@H]2OC[C@]3([C@H]2[C@](C2=CC[C@@]4(C(=CC[C@H]4c4cocc4)[C@]12C)C)(C)C(=O)C=C3)C |
|---|---|
| InChI | InChI=1S/C26H30O4/c1-23-10-8-19(27)26(4)18-7-11-24(2)16(15-9-12-29-13-15)5-6-17(24)25(18,3)22(28)20(21(23)26)30-14-23/h6-10,12-13,16,20-22,28H,5,11,14H2,1-4H3/t16-,20+,21-,22+,23-,24-,25-,26-/m0/s1 |
| InChIKey | OWLLDTUTOCLUSW-OIUFQFKYSA-N |
| Formula | C26H30O4 |
| HBA | 4 |
| HBD | 1 |
| MW | 406.52 |
| Rotatable Bonds | 1 |
| TPSA | 59.67 |
| LogP | 4.58 |
| Number Rings | 6 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 30 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.58 |
| Exact Mass | 406.21 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Trichilia rubescens | Meliaceae | Plantae | 1672008 |
Showing of synonyms
Rubescin B
Pubchem:
72712857
No compound-protein relationship available.
SMILES: c1occc1C(CC2)C(C=23)CC=C4C3CC5C6C(CO5)C=CC(=O)C46
Level: 1
Mol. Weight: 406.52 g/mol
SMILES: C1CCC(C=12)CC=C3C2CC4C5C(CO4)C=CC(=O)C35
Level: 0
Mol. Weight: 406.52 g/mol
SMILES: c1ccoc1
Level: 0
Mol. Weight: 406.52 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.78
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.6
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.03
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.43
- Plasma Protein Binding
- 73.51
- 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
- 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
- 13.38
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.81
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.57
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 6.83
- Micronucleos
- Toxic
- 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
- Toxic
- T. Pyriformis
- -59.49
- Rat (Acute)
- 3.67
- Rat (Chronic Oral)
- 1.87
- Fathead Minnow
- 3.92
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 452.18
- Hydration Free Energy
- -3.65
- Log(D) at pH=7.4
- 3.98
- Log(P)
- 3.88
- Log S
- -4.87
- Log(Vapor Pressure)
- -8.77
- Melting Point
- 217.11
- pKa Acid
- 8.0
- pKa Basic
- 5.15
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A | O76083 | PDE9A_HUMAN | Homo sapiens | 2 | 0.7452 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | P13922 | DRTS_PLAFK | Plasmodium falciparum | 2 | 0.7187 |
| Carminomycin 4-O-methyltransferase DnrK | Q06528 | DNRK_STRPE | Streptomyces peucetius | 2 | 0.7177 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7109 |
| NADH:flavin oxidoreductase Sye1 | Q8EEC8 | Q8EEC8_SHEON | Shewanella oneidensis | 2 | 0.7049 |