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Rubescin C
- Family: Plantae - Meliaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Limonoid
| Canonical Smiles | CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC=C2[C@]2([C@H]1[C@@]1(C)C(=O)C=C[C@]3([C@@H]1[C@H](C2=O)OC3)C)C)c1cocc1 |
|---|---|
| InChI | InChI=1S/C28H32O6/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/h7-11,13,17-18,21-23H,6,12,14H2,1-5H3/t17-,18-,21+,22-,23-,25+,26-,27-,28+/m0/s1 |
| InChIKey | HKKVKELNWDJPHN-CWGLKGNHSA-N |
| Formula | C28H32O6 |
| HBA | 6 |
| HBD | 0 |
| MW | 464.56 |
| Rotatable Bonds | 2 |
| TPSA | 82.81 |
| LogP | 4.41 |
| Number Rings | 6 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 34 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.61 |
| Exact Mass | 464.22 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Trichilia rubescens | Meliaceae | Plantae | 1672008 |
Showing of synonyms
Rubescin C
Pubchem:
102125655
No compound-protein relationship available.
SMILES: c1occc1C(CC2)C(C=23)CCC4C3C(=O)C5C6C(CO5)C=CC(=O)C46
Level: 1
Mol. Weight: 464.56 g/mol
SMILES: C1CCC(C=12)CCC3C2C(=O)C4C5C(CO4)C=CC(=O)C35
Level: 0
Mol. Weight: 464.56 g/mol
SMILES: c1ccoc1
Level: 0
Mol. Weight: 464.56 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.81
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.65
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.61
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.46
- Plasma Protein Binding
- 85.21
- 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
- 14.72
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.33
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.41
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 7.26
- 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
- -316.87
- Rat (Acute)
- 3.04
- Rat (Chronic Oral)
- 2.17
- Fathead Minnow
- 4.04
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 479.72
- Hydration Free Energy
- -2.99
- Log(D) at pH=7.4
- 3.77
- Log(P)
- 2.83
- Log S
- -5.18
- Log(Vapor Pressure)
- -8.85
- Melting Point
- 247.46
- pKa Acid
- 6.49
- pKa Basic
- 3.02
| 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 | 0.8994 |
| Heat shock protein HSP 90-alpha | P07900 | HS90A_HUMAN | Homo sapiens | 2 | 0.7534 |
| DNA-directed DNA polymerase | Q38087 | DPOL_BPR69 | Escherichia phage RB69 | 3 | 0.7373 |