[9-(3,5-Dihydroxyphenyl)-1-hexa-2,4-dienyl-3-[[1-(3-hydroxy-5-sulfooxyphenyl)-9-sulfooxypentadeca-11,13-dien-7-yl]disulfanyl]nonyl] hydrogen sulfate
| Internal ID | 68a76fe3-7fb6-49e6-967a-f6144fe2f283 |
| Taxonomy | Organic acids and derivatives > Organic sulfuric acids and derivatives > Arylsulfates > Phenylsulfates |
| IUPAC Name | [9-(3,5-dihydroxyphenyl)-1-hexa-2,4-dienyl-3-[[1-(3-hydroxy-5-sulfooxyphenyl)-9-sulfooxypentadeca-11,13-dien-7-yl]disulfanyl]nonyl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H62O15S5/c1-3-5-7-15-21-38(55-60(46,47)48)31-41(23-17-11-9-13-19-33-25-35(43)29-36(44)26-33)58-59-42(32-39(56-61(49,50)51)22-16-8-6-4-2)24-18-12-10-14-20-34-27-37(45)30-40(28-34)57-62(52,53)54/h3-8,15-16,25-30,38-39,41-45H,9-14,17-24,31-32H2,1-2H3,(H,46,47,48)(H,49,50,51)(H,52,53,54) |
| InChI Key | OZONNSYTHKPECL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H62O15S5 |
| Molecular Weight | 967.30 g/mol |
| Exact Mass | 966.26922713 g/mol |
| Topological Polar Surface Area (TPSA) | 327.00 Ų |
| XlogP | 10.30 |
| Atomic LogP (AlogP) | 9.99 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 33 |
| There are no found synonyms. |
![2D Structure of [9-(3,5-Dihydroxyphenyl)-1-hexa-2,4-dienyl-3-[[1-(3-hydroxy-5-sulfooxyphenyl)-9-sulfooxypentadeca-11,13-dien-7-yl]disulfanyl]nonyl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/4a6b2d10-8615-11ee-a01f-e1a698542aba.jpg "2D Structure of [9-(3,5-Dihydroxyphenyl)-1-hexa-2,4-dienyl-3-[[1-(3-hydroxy-5-sulfooxyphenyl)-9-sulfooxypentadeca-11,13-dien-7-yl]disulfanyl]nonyl] hydrogen sulfate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8693 | 86.93% |
| Caco-2 | - | 0.8529 | 85.29% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5607 | 56.07% |
| OATP2B1 inhibitior | - | 0.8564 | 85.64% |
| OATP1B1 inhibitior | + | 0.8558 | 85.58% |
| OATP1B3 inhibitior | + | 0.9374 | 93.74% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8088 | 80.88% |
| BSEP inhibitior | + | 0.9352 | 93.52% |
| P-glycoprotein inhibitior | + | 0.7641 | 76.41% |
| P-glycoprotein substrate | + | 0.5184 | 51.84% |
| CYP3A4 substrate | + | 0.6716 | 67.16% |
| CYP2C9 substrate | - | 0.6019 | 60.19% |
| CYP2D6 substrate | - | 0.7923 | 79.23% |
| CYP3A4 inhibition | - | 0.7960 | 79.60% |
| CYP2C9 inhibition | - | 0.7195 | 71.95% |
| CYP2C19 inhibition | - | 0.6422 | 64.22% |
| CYP2D6 inhibition | - | 0.8558 | 85.58% |
| CYP1A2 inhibition | - | 0.7374 | 73.74% |
| CYP2C8 inhibition | + | 0.5661 | 56.61% |
| CYP inhibitory promiscuity | + | 0.5487 | 54.87% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | + | 0.6600 | 66.00% |
| Carcinogenicity (trinary) | Non-required | 0.6470 | 64.70% |
| Eye corrosion | - | 0.9322 | 93.22% |
| Eye irritation | - | 0.8991 | 89.91% |
| Skin irritation | - | 0.7521 | 75.21% |
| Skin corrosion | - | 0.7749 | 77.49% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7337 | 73.37% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5088 | 50.88% |
| skin sensitisation | - | 0.7559 | 75.59% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.5695 | 56.95% |
| Acute Oral Toxicity (c) | III | 0.6857 | 68.57% |
| Estrogen receptor binding | + | 0.7992 | 79.92% |
| Androgen receptor binding | + | 0.7254 | 72.54% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6099 | 60.99% |
| Aromatase binding | + | 0.5385 | 53.85% |
| PPAR gamma | + | 0.7284 | 72.84% |
| Honey bee toxicity | - | 0.7000 | 70.00% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.28% | 98.95% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 97.29% | 85.31% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.91% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.28% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.14% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.58% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.29% | 96.09% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 89.56% | 91.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.32% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.29% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.07% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.82% | 95.93% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.16% | 96.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.77% | 90.71% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.23% | 93.31% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.02% | 86.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.48% | 86.92% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.44% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73837337 |
| LOTUS | LTS0165633 |
| wikiData | Q105203969 |