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Rubescin H
- Family: Plantae - Meliaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Limonoid
| Canonical Smiles | O[C@@H]1C[C@H]([C@]2(C31C1[C@]3(C)[C@@]3([C@H](C2)O3)[C@@]2(C3=C1OC[C@]3(C)C=CC2=O)C)C)c1ccoc1 |
|---|---|
| InChI | InChI=1S/C26H28O5/c1-21-7-5-15(27)23(3)19(21)18(30-12-21)20-24(4)25(20)16(28)9-14(13-6-8-29-11-13)22(25,2)10-17-26(23,24)31-17/h5-8,11,14,16-17,20,28H,9-10,12H2,1-4H3/t14-,16+,17-,20?,21-,22-,23-,24-,25?,26+/m0/s1 |
| InChIKey | IFFZFALCPPIMRC-ARLLGMLYSA-N |
| Formula | C26H28O5 |
| HBA | 5 |
| HBD | 1 |
| MW | 420.51 |
| Rotatable Bonds | 1 |
| TPSA | 72.2 |
| LogP | 3.75 |
| Number Rings | 8 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 31 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.65 |
| Exact Mass | 420.19 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Trichilia rubescens | Meliaceae | Plantae | 1672008 |
Showing of synonyms
Rubescin H
No compound-protein relationship available.
SMILES: c1occc1C(CC2)C3CC(O4)C4(C5C236)C7C8=C(C56)OCC8C=CC7=O
Level: 1
Mol. Weight: 420.51 g/mol
SMILES: C1CCC2CC(O3)C3(C4C125)C6C7=C(C45)OCC7C=CC6=O
Level: 0
Mol. Weight: 420.51 g/mol
SMILES: c1ccoc1
Level: 0
Mol. Weight: 420.51 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.15
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.54
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.27
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.62
- Plasma Protein Binding
- 53.37
- 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
- 17.64
- Organic Cation Transporter 2
- Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.8
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.1
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 7.44
- 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
- -123.64
- Rat (Acute)
- 3.99
- Rat (Chronic Oral)
- 1.83
- Fathead Minnow
- 3.98
- 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
- 467.88
- Hydration Free Energy
- -3.0
- Log(D) at pH=7.4
- 3.29
- Log(P)
- 2.82
- Log S
- -4.41
- Log(Vapor Pressure)
- -8.17
- Melting Point
- 237.59
- pKa Acid
- 4.87
- pKa Basic
- 4.39
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7676 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.7650 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 3 | 0.7463 |
| Acetylcholinesterase | P21836 | ACES_MOUSE | Mus musculus | 2 | 0.7434 |
| Carminomycin 4-O-methyltransferase DnrK | Q06528 | DNRK_STRPE | Streptomyces peucetius | 2 | 0.7372 |
| Gastrotropin | P51161 | FABP6_HUMAN | Homo sapiens | 3 | 0.7370 |
| Metapyrocatechase | Q7WYF5 | Q7WYF5_9PSED | Pseudomonas alkylphenolica | 2 | 0.7218 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.7215 |
| NADH:flavin oxidoreductase Sye1 | Q8EEC8 | Q8EEC8_SHEON | Shewanella oneidensis | 2 | 0.7122 |
| Sex hormone-binding globulin | P04278 | SHBG_HUMAN | Homo sapiens | 3 | 0.7121 |
| cGMP-dependent 3',5'-cyclic phosphodiesterase | O00408 | PDE2A_HUMAN | Homo sapiens | 2 | 0.7076 |
| Large structural protein | Q91L20 | Q91L20_9MONO | Human metapneumovirus | 3 | 0.7065 |