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Parguerol-7,16-diacetate
- Family: Plantae - Corallinaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Diterpene
| Canonical Smiles | OC[C@]12C[C@H]1[C@H](OC(=O)C)C[C@@]1([C@@H]2C[C@@H](OC(=O)C)[C@H]2C1=CC[C@](C2)(C)[C@H](COC(=O)C)Br)C |
|---|---|
| InChI | InChI=1S/C26H37BrO7/c1-14(29)32-12-23(27)24(4)7-6-18-17(9-24)20(33-15(2)30)8-22-25(18,5)11-21(34-16(3)31)19-10-26(19,22)13-28/h6,17,19-23,28H,7-13H2,1-5H3/t17-,19+,20-,21-,22+,23+,24+,25+,26-/m1/s1 |
| InChIKey | DLVSGIMHXFEYFH-OBWTZDJZSA-N |
| Formula | C26H37BrO7 |
| HBA | 7 |
| HBD | 1 |
| MW | 541.48 |
| Rotatable Bonds | 6 |
| TPSA | 99.13 |
| LogP | 3.95 |
| Number Rings | 4 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 34 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.81 |
| Exact Mass | 540.17 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Jania rubens | Corallinaceae | Plantae | 48978 |
Showing of synonyms
Parguerol-7,16-diacetate
No compound-protein relationship available.
SMILES: C12C(C1)CCC3C=4C(CCC23)CCCC4
Level: 0
Mol. Weight: 541.48 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.91
- 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
- Non-Substrate
- Skin Permeability
- -2.15
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.07
- Plasma Protein Binding
- 69.18
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- 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
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 10.75
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.61
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.04
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 7.15
- 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
- -186.1
- Rat (Acute)
- 2.93
- Rat (Chronic Oral)
- 1.96
- Fathead Minnow
- 3.92
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 495.59
- Hydration Free Energy
- -2.77
- Log(D) at pH=7.4
- 3.28
- Log(P)
- 3.62
- Log S
- -5.1
- Log(Vapor Pressure)
- -8.47
- Melting Point
- 171.07
- pKa Acid
- 10.52
- pKa Basic
- 4.74
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Adenylate cyclase type 5 | P30803 | ADCY5_CANLF | Canis lupus familiaris | 3 | 0.7588 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7397 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.7290 |