Porosuphenol D
| Internal ID | 6d88acac-8980-45e4-a07e-636f2fbcf2d6 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans |
| IUPAC Name | 2-[2,7-dihydroxy-3-methyl-5-(2-oxopropyl)-3,4-dihydrochromen-2-yl]-9-hydroxy-4,6,8-trimethyldeca-4,6-dien-3-one |
| SMILES (Canonical) | CC1CC2=C(C=C(C=C2OC1(C(C)C(=O)C(=CC(=CC(C)C(C)O)C)C)O)O)CC(=O)C |
| SMILES (Isomeric) | CC1CC2=C(C=C(C=C2OC1(C(C)C(=O)C(=CC(=CC(C)C(C)O)C)C)O)O)CC(=O)C |
| InChI | InChI=1S/C26H36O6/c1-14(8-15(2)20(7)28)9-16(3)25(30)19(6)26(31)17(4)10-23-21(11-18(5)27)12-22(29)13-24(23)32-26/h8-9,12-13,15,17,19-20,28-29,31H,10-11H2,1-7H3 |
| InChI Key | QNDWXVWVOUMVLE-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) | 104.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 3.90 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| 2-[2,7-dihydroxy-3-methyl-5-(2-oxopropyl)-3,4-dihydrochromen-2-yl]-9-hydroxy-4,6,8-trimethyldeca-4,6-dien-3-one |
| 2-(2,7-dihydroxy-3-methyl-5-(2-oxopropyl)-3,4-dihydrochromen-2-yl)-9-hydroxy-4,6,8-trimethyldeca-4,6-dien-3-one |
| RefChem:175300 |
| CHEBI:225457 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9372 | 93.72% |
| Caco-2 | - | 0.5902 | 59.02% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7582 | 75.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8822 | 88.22% |
| OATP1B3 inhibitior | + | 0.9027 | 90.27% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8664 | 86.64% |
| P-glycoprotein inhibitior | + | 0.6546 | 65.46% |
| P-glycoprotein substrate | + | 0.5448 | 54.48% |
| CYP3A4 substrate | + | 0.6244 | 62.44% |
| CYP2C9 substrate | - | 0.7908 | 79.08% |
| CYP2D6 substrate | - | 0.8124 | 81.24% |
| CYP3A4 inhibition | - | 0.6387 | 63.87% |
| CYP2C9 inhibition | + | 0.5316 | 53.16% |
| CYP2C19 inhibition | - | 0.6795 | 67.95% |
| CYP2D6 inhibition | - | 0.9234 | 92.34% |
| CYP1A2 inhibition | - | 0.5246 | 52.46% |
| CYP2C8 inhibition | - | 0.6409 | 64.09% |
| CYP inhibitory promiscuity | - | 0.6636 | 66.36% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9413 | 94.13% |
| Carcinogenicity (trinary) | Non-required | 0.5448 | 54.48% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.9186 | 91.86% |
| Skin irritation | - | 0.6892 | 68.92% |
| Skin corrosion | - | 0.9406 | 94.06% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7736 | 77.36% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | - | 0.5273 | 52.73% |
| skin sensitisation | - | 0.7148 | 71.48% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7033 | 70.33% |
| Acute Oral Toxicity (c) | I | 0.4614 | 46.14% |
| Estrogen receptor binding | + | 0.7686 | 76.86% |
| Androgen receptor binding | + | 0.6752 | 67.52% |
| Thyroid receptor binding | + | 0.6301 | 63.01% |
| Glucocorticoid receptor binding | + | 0.7937 | 79.37% |
| Aromatase binding | + | 0.5844 | 58.44% |
| PPAR gamma | + | 0.7324 | 73.24% |
| Honey bee toxicity | - | 0.8047 | 80.47% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9953 | 99.53% |
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 | 99.59% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.10% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.53% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.46% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.01% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.71% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.29% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.01% | 90.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.68% | 91.07% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.45% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.16% | 98.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.06% | 96.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.99% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.84% | 86.33% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.04% | 94.80% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.24% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.60% | 96.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.48% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.40% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.24% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 145721237 |
| LOTUS | LTS0016230 |
| wikiData | Q103818412 |