Select a section from the left sidebar
Deoxyparguerol
- Family: Plantae - Corallinaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Diterpene
| Canonical Smiles | OC[C@@H]([C@@]1(C)CC=C2[C@@H](C1)[C@H](O)C[C@H]1[C@@]2(C)C[C@@H](OC(=O)C)[C@H]2[C@]1(C)C2)Br |
|---|---|
| InChI | InChI=1S/C22H33BrO4/c1-12(25)27-17-10-22(4)14-5-6-20(2,19(23)11-24)8-13(14)16(26)7-18(22)21(3)9-15(17)21/h5,13,15-19,24,26H,6-11H2,1-4H3/t13-,15+,16-,17-,18-,19+,20+,21+,22+/m1/s1 |
| InChIKey | UVYAPBDOYMZESV-UCUHEJSZSA-N |
| Formula | C22H33BrO4 |
| HBA | 4 |
| HBD | 2 |
| MW | 441.41 |
| Rotatable Bonds | 3 |
| TPSA | 66.76 |
| LogP | 3.83 |
| Number Rings | 4 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 27 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.86 |
| Exact Mass | 440.16 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Jania rubens | Corallinaceae | Plantae | 48978 |
Showing of synonyms
Deoxyparguerol
83115-44-0
NSC 341588
NSC-341588
UET2D5J4U2
1H-Cyclopropa[a]phenanthrene-3,9-diol, 5-(1-bromo-2-hydroxyethyl)-1a,1b,2,3,3a,4,5,6,7b,8,9,9a-dodecahydro-1a,5,7b-trimethyl-, 9-acetate
1H-Cyclopropa[a]phenanthrene-3,9-diol, 5-[(1R)-1-bromo-2-hydroxyethyl]-1a,1b,2,3,3a,4,5,6,7b,8,9,9a-dodecahydro-1a,5,7b-trimethyl-, 9-acetate, (1aR,1bR,3R,3aR,5S,7bR,9R,9aR)-
No compound-protein relationship available.
SMILES: C12C(C1)CCC3C=4C(CCC23)CCCC4
Level: 0
Mol. Weight: 441.41 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.59
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.75
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.21
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.19
- Plasma Protein Binding
- 60.24
- 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
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 14.28
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.42
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.54
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 6.54
- 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
- -8.36
- Rat (Acute)
- 2.48
- Rat (Chronic Oral)
- 1.59
- Fathead Minnow
- 3.92
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 447.5
- Hydration Free Energy
- -4.43
- Log(D) at pH=7.4
- 4.13
- Log(P)
- 3.44
- Log S
- -4.88
- Log(Vapor Pressure)
- -7.65
- Melting Point
- 168.2
- pKa Acid
- 10.67
- pKa Basic
- 5.96
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.8583 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 3 | 0.8440 |
| Prolyl tripeptidyl peptidase | Q7MUW6 | PTP_PORGI | Porphyromonas gingivalis | 3 | 0.8435 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 3 | 0.8263 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.8013 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.8004 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.7516 |
| Ferrichrome outer membrane transporter/phage receptor | P06971 | FHUA_ECOLI | Escherichia coli | 3 | 0.7441 |
| Fatty acid-binding protein, liver | P80226 | FABPL_CHICK | Gallus gallus | 3 | 0.7407 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 2 | 0.7274 |
| Vitamin D-binding protein | P02774 | VTDB_HUMAN | Homo sapiens | 2 | 0.7214 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 3 | 0.7171 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7168 |
| Integrin alpha-L | P20701 | ITAL_HUMAN | Homo sapiens | 3 | 0.7161 |
| Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 2 | 0.7114 |
| Lactaldehyde dehydrogenase | P25553 | ALDA_ECOLI | Escherichia coli | 3 | 0.7013 |