Porosuphenol C
| Internal ID | 0f2f3691-7d22-422b-96c3-6de9aedac299 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 1-[2,4-dihydroxy-6-(2-oxopropyl)phenyl]-11-hydroxy-2,4,6,8,10-pentamethyldodeca-6,8-diene-3,5-dione |
| SMILES (Canonical) | CC(CC1=C(C=C(C=C1O)O)CC(=O)C)C(=O)C(C)C(=O)C(=CC(=CC(C)C(C)O)C)C |
| SMILES (Isomeric) | CC(CC1=C(C=C(C=C1O)O)CC(=O)C)C(=O)C(C)C(=O)C(=CC(=CC(C)C(C)O)C)C |
| InChI | InChI=1S/C26H36O6/c1-14(8-15(2)20(7)28)9-16(3)25(31)19(6)26(32)17(4)10-23-21(11-18(5)27)12-22(29)13-24(23)30/h8-9,12-13,15,17,19-20,28-30H,10-11H2,1-7H3 |
| InChI Key | OKDIRXPPBVQCFV-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H36O6 |
| Molecular Weight | 444.60 g/mol |
| Exact Mass | 444.25118886 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.09 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 11 |
| 1-[2,4-dihydroxy-6-(2-oxopropyl)phenyl]-11-hydroxy-2,4,6,8,10-pentamethyldodeca-6,8-diene-3,5-dione |
| 1-(2,4-dihydroxy-6-(2-oxopropyl)phenyl)-11-hydroxy-2,4,6,8,10-pentamethyldodeca-6,8-diene-3,5-dione |
| RefChem:175299 |
| CHEBI:225452 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9630 | 96.30% |
| Caco-2 | - | 0.6611 | 66.11% |
| Blood Brain Barrier | - | 0.5851 | 58.51% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7850 | 78.50% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8378 | 83.78% |
| OATP1B3 inhibitior | + | 0.9409 | 94.09% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9319 | 93.19% |
| P-glycoprotein inhibitior | - | 0.4310 | 43.10% |
| P-glycoprotein substrate | - | 0.6695 | 66.95% |
| CYP3A4 substrate | + | 0.5346 | 53.46% |
| CYP2C9 substrate | - | 0.5973 | 59.73% |
| CYP2D6 substrate | - | 0.8025 | 80.25% |
| CYP3A4 inhibition | + | 0.7473 | 74.73% |
| CYP2C9 inhibition | - | 0.5313 | 53.13% |
| CYP2C19 inhibition | + | 0.5795 | 57.95% |
| CYP2D6 inhibition | - | 0.7425 | 74.25% |
| CYP1A2 inhibition | + | 0.6421 | 64.21% |
| CYP2C8 inhibition | - | 0.5737 | 57.37% |
| CYP inhibitory promiscuity | - | 0.5191 | 51.91% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7905 | 79.05% |
| Carcinogenicity (trinary) | Non-required | 0.6690 | 66.90% |
| Eye corrosion | - | 0.9757 | 97.57% |
| Eye irritation | - | 0.9402 | 94.02% |
| Skin irritation | - | 0.7348 | 73.48% |
| Skin corrosion | - | 0.9188 | 91.88% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7271 | 72.71% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | + | 0.6373 | 63.73% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.7738 | 77.38% |
| Acute Oral Toxicity (c) | III | 0.4547 | 45.47% |
| Estrogen receptor binding | + | 0.7320 | 73.20% |
| Androgen receptor binding | + | 0.5846 | 58.46% |
| Thyroid receptor binding | + | 0.5798 | 57.98% |
| Glucocorticoid receptor binding | + | 0.7161 | 71.61% |
| Aromatase binding | - | 0.5245 | 52.45% |
| PPAR gamma | + | 0.7035 | 70.35% |
| Honey bee toxicity | - | 0.8279 | 82.79% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9949 | 99.49% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.84% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.50% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.85% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.83% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.29% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.54% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.42% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.79% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.74% | 99.15% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.73% | 96.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.14% | 98.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.54% | 91.07% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.86% | 90.71% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.25% | 97.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 145721236 |
| LOTUS | LTS0227794 |
| wikiData | Q104193444 |