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Rubescin G
- Family: Plantae - Meliaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Limonoid
| Canonical Smiles | OC1OC(=O)C(=C1)[C@@H]1CC2[C@]3([C@@]1(C)C[C@@H]1O[C@@]41[C@@]3(C)[C@H](O)[C@H]1[C@@H]3[C@]4(C)C(=O)C=C[C@]3(CO1)C)O2 |
|---|---|
| InChI | InChI=1S/C26H30O8/c1-21-6-5-13(27)23(3)18(21)17(31-10-21)19(29)24(4)25-14(33-25)8-12(11-7-16(28)32-20(11)30)22(25,2)9-15-26(23,24)34-15/h5-7,12,14-19,28-29H,8-10H2,1-4H3/t12-,14?,15-,16?,17+,18-,19+,21-,22-,23-,24-,25+,26+/m0/s1 |
| InChIKey | ZUJFGAIEJMOOII-ZJIPJQKMSA-N |
| Formula | C26H30O8 |
| HBA | 8 |
| HBD | 2 |
| MW | 470.52 |
| Rotatable Bonds | 1 |
| TPSA | 118.12 |
| LogP | 1.04 |
| Number Rings | 8 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 34 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.77 |
| Exact Mass | 470.19 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Trichilia rubescens | Meliaceae | Plantae | 1672008 |
Showing of synonyms
Rubescin G
No compound-protein relationship available.
SMILES: O=C1OCC=C1C(CC(C234)O4)C2CC5C6(O5)C3CC7C8C(CO7)C=CC(=O)C68
Level: 1
Mol. Weight: 470.52 g/mol
SMILES: C123C(O3)CCC1CC4C5(O4)C2CC6C7C(CO6)C=CC(=O)C57
Level: 0
Mol. Weight: 470.52 g/mol
SMILES: O=C1C=CCO1
Level: 0
Mol. Weight: 470.52 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.14
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.86
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -2.65
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.28
- Plasma Protein Binding
- 36.84
- 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
- 10.39
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.38
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.02
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 7.13
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Toxic
- T. Pyriformis
- -514.53
- Rat (Acute)
- 5.63
- Rat (Chronic Oral)
- 1.67
- Fathead Minnow
- 3.69
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Toxic
- SR-ATAD5
- Toxic
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Toxic
General Properties
- Boiling Point
- 495.98
- Hydration Free Energy
- -2.94
- Log(D) at pH=7.4
- 1.07
- Log(P)
- 0.5
- Log S
- -4.03
- Log(Vapor Pressure)
- -9.3
- Melting Point
- 248.42
- pKa Acid
- 3.01
- pKa Basic
- 2.58
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.7702 |