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Hyperselancin B
- Family: Plantae - Hypericaceae
- Kingdom: Plantae
- Class: Lignan
| Canonical Smiles | C12=C(C=CC(O1)(C)C)C(=O)[C@@]1(C([C@H](C[C@]2(C1=O)CC=C(C)C)CC=C(C)C)(C)C)C(=O)C(C)C |
|---|---|
| InChI | InChI=1S/C30H42O4/c1-18(2)11-12-21-17-29(16-13-19(3)4)25-22(14-15-27(7,8)34-25)24(32)30(26(29)33,28(21,9)10)23(31)20(5)6/h11,13-15,20-21H,12,16-17H2,1-10H3/t21-,29+,30-/m0/s1 |
| InChIKey | SHIUCHUXQJHGTD-HWNGMCCRSA-N |
| Formula | C30H42O4 |
| HBA | 4 |
| HBD | 0 |
| MW | 466.66 |
| Rotatable Bonds | 6 |
| TPSA | 60.44 |
| LogP | 6.71 |
| Number Rings | 3 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 34 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.63 |
| Exact Mass | 466.31 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Hypericum lanceolatum | Hypericaceae | Plantae | 55962 |
Showing of synonyms
Hyperselancin B
No compound-protein relationship available.
SMILES: C1=CCOC(=C12)C3C(=O)C(C2=O)CCC3
Level: 0
Mol. Weight: 466.66 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.52
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.74
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.71
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.62
- Plasma Protein Binding
- 113.82
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Substrate
- CYP 2C9 Inhibitor
- Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 4.48
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 1.2
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.68
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 7.34
- Micronucleos
- Safe
- 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
- Safe
- T. Pyriformis
- -65.88
- Rat (Acute)
- 2.63
- Rat (Chronic Oral)
- 1.75
- Fathead Minnow
- 5.27
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 444.98
- Hydration Free Energy
- -2.9
- Log(D) at pH=7.4
- 5.28
- Log(P)
- 7.87
- Log S
- -5.81
- Log(Vapor Pressure)
- -6.95
- Melting Point
- 124.86
- pKa Acid
- 6.72
- pKa Basic
- 0.13
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 3 | 0.8749 |
| Sulfotransferase 2B1 | O00204 | ST2B1_HUMAN | Homo sapiens | 2 | 0.7855 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7841 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7546 |
| Ferrochelatase, mitochondrial | P22830 | HEMH_HUMAN | Homo sapiens | 2 | 0.7345 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7262 |
| Sulfotransferase 2A1 | Q06520 | ST2A1_HUMAN | Homo sapiens | 2 | 0.7256 |