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Selancin E
- Family: Plantae - Hypericaceae
- Kingdom: Plantae
- Class: Lignan
| Canonical Smiles | CC[C@@H](C(=O)c1c(O)c2C[C@@H](O)C(Oc2c2c1OC(C)(C)C=C2)(C)C)C |
|---|---|
| InChI | InChI=1S/C21H28O5/c1-7-11(2)16(23)15-17(24)13-10-14(22)21(5,6)26-18(13)12-8-9-20(3,4)25-19(12)15/h8-9,11,14,22,24H,7,10H2,1-6H3/t11-,14+/m0/s1 |
| InChIKey | UDTDMQAXDZSUQL-SMDDNHRTSA-N |
| Formula | C21H28O5 |
| HBA | 5 |
| HBD | 2 |
| MW | 360.45 |
| Rotatable Bonds | 3 |
| TPSA | 75.99 |
| LogP | 3.88 |
| Number Rings | 3 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 26 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.57 |
| Exact Mass | 360.19 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Hypericum lanceolatum | Hypericaceae | Plantae | 55962 |
Showing of synonyms
Selancin E
CHEMBL4573776
Pubchem:
155563075
Chembl:
CHEMBL4573776
No compound-protein relationship available.
SMILES: O1CCCc(c1c23)ccc2OCC=C3
Level: 0
Mol. Weight: 360.45 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.54
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.68
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.95
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.78
- Plasma Protein Binding
- 61.64
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Inhibitor
- CYP 1A2 Substrate
- Substrate
- CYP 2C19 Inhibitor
- 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
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 11.33
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.89
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.66
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 5.93
- Micronucleos
- Toxic
- NR-AhR
- Toxic
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Toxic
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -1.07
- Rat (Acute)
- 3.16
- Rat (Chronic Oral)
- 2.06
- Fathead Minnow
- 4.13
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 396.29
- Hydration Free Energy
- -8.64
- Log(D) at pH=7.4
- 3.79
- Log(P)
- 5.21
- Log S
- -4.72
- Log(Vapor Pressure)
- -7.06
- Melting Point
- 164.69
- pKa Acid
- 7.95
- pKa Basic
- 4.41
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Lethal(3)malignant brain tumor-like protein 1 | Q9Y468 | LMBL1_HUMAN | Homo sapiens | 3 | 0.7883 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7489 |
| 3',5'-cyclic-AMP phosphodiesterase 4D | Q08499 | PDE4D_HUMAN | Homo sapiens | 3 | 0.7376 |
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | P04191 | AT2A1_RABIT | Oryctolagus cuniculus | 3 | 0.7058 |