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Chipericumin E
- Family: Plantae - Hypericaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Sesquiterpene
| Canonical Smiles | C1(=C([C@@](C(=O)[C@@]2(C1=O)C[C@@H]1[C@@H]([C@@](C2)(C)O)CC[C@@]1(O)C)(CC=C(C)C)C)O)C(=O)C(C)C |
|---|---|
| InChI | InChI=1S/C26H38O6/c1-14(2)8-10-23(5)20(28)18(19(27)15(3)4)21(29)26(22(23)30)12-17-16(25(7,32)13-26)9-11-24(17,6)31/h8,15-17,28,31-32H,9-13H2,1-7H3/t16-,17+,23-,24-,25-,26-/m0/s1 |
| InChIKey | PIDFRBSCCDEYLQ-NFZZFWQLSA-N |
| Formula | C26H38O6 |
| HBA | 6 |
| HBD | 3 |
| MW | 446.58 |
| Rotatable Bonds | 4 |
| TPSA | 111.9 |
| LogP | 3.85 |
| Number Rings | 3 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 32 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.73 |
| Exact Mass | 446.27 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Hypericum riparium | Hypericaceae | Plantae | 269018 |
Showing of synonyms
Chipericumin E
No compound-protein relationship available.
SMILES: C1CCC(CC2)C1CC23C(=O)C=CCC3=O
Level: 0
Mol. Weight: 446.58 g/mol
Antibacterial
Absorption
- Caco-2 (logPapp)
- -4.45
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.78
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.48
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.8
- Plasma Protein Binding
- 95.73
- 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
- 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
- Non-Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 1.04
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.27
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.81
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 6.68
- Micronucleos
- Safe
- 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
- Safe
- T. Pyriformis
- -29.83
- Rat (Acute)
- 3.75
- Rat (Chronic Oral)
- 2.48
- Fathead Minnow
- 3.95
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 446.0
- Hydration Free Energy
- -5.05
- Log(D) at pH=7.4
- 2.75
- Log(P)
- 4.06
- Log S
- -4.41
- Log(Vapor Pressure)
- -8.07
- Melting Point
- 177.18
- pKa Acid
- 5.06
- pKa Basic
- 2.11
| 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 | 0.7817 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7627 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.7283 |
| Vitamin D-binding protein | P02774 | VTDB_HUMAN | Homo sapiens | 2 | 0.7188 |
| Acetylcholinesterase | P21836 | ACES_MOUSE | Mus musculus | 2 | 0.7057 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.7016 |