[(1S,3R)-9-(3,5-dihydroxyphenyl)-3-[[(1R,3R,5E,7E)-1-[6-(3,5-dihydroxyphenyl)hexyl]-3-sulfooxynona-5,7-dienyl]disulfanyl]-1-[(2E,4E)-hexa-2,4-dienyl]nonyl] hydrogen sulfate
| Internal ID | b929c94e-b54e-4193-86fe-b7bff1b27f78 |
| Taxonomy | Benzenoids > Phenols > Benzenediols > Resorcinols |
| IUPAC Name | [(1S,3R)-9-(3,5-dihydroxyphenyl)-3-[[(1R,3R,5E,7E)-1-[6-(3,5-dihydroxyphenyl)hexyl]-3-sulfooxynona-5,7-dienyl]disulfanyl]-1-[(2E,4E)-hexa-2,4-dienyl]nonyl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H62O12S4/c1-3-5-7-15-21-39(53-57(47,48)49)31-41(23-17-11-9-13-19-33-25-35(43)29-36(44)26-33)55-56-42(32-40(54-58(50,51)52)22-16-8-6-4-2)24-18-12-10-14-20-34-27-37(45)30-38(46)28-34/h3-8,15-16,25-30,39-46H,9-14,17-24,31-32H2,1-2H3,(H,47,48,49)(H,50,51,52)/b5-3+,6-4+,15-7+,16-8+/t39-,40+,41-,42-/m1/s1 |
| InChI Key | CXWSWAOHTLBFGD-QIVJVHKBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C42H62O12S4 |
| Molecular Weight | 887.20 g/mol |
| Exact Mass | 886.31241210 g/mol |
| Topological Polar Surface Area (TPSA) | 275.00 Ų |
| XlogP | 10.90 |
| Atomic LogP (AlogP) | 10.51 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 31 |
| There are no found synonyms. |
![2D Structure of [(1S,3R)-9-(3,5-dihydroxyphenyl)-3-[[(1R,3R,5E,7E)-1-[6-(3,5-dihydroxyphenyl)hexyl]-3-sulfooxynona-5,7-dienyl]disulfanyl]-1-[(2E,4E)-hexa-2,4-dienyl]nonyl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/21bf7f30-81e0-11ee-9e79-5307f85763c5.jpg "2D Structure of [(1S,3R)-9-(3,5-dihydroxyphenyl)-3-[[(1R,3R,5E,7E)-1-[6-(3,5-dihydroxyphenyl)hexyl]-3-sulfooxynona-5,7-dienyl]disulfanyl]-1-[(2E,4E)-hexa-2,4-dienyl]nonyl] hydrogen sulfate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8693 | 86.93% |
| Caco-2 | - | 0.8506 | 85.06% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.5607 | 56.07% |
| OATP2B1 inhibitior | - | 0.7143 | 71.43% |
| OATP1B1 inhibitior | + | 0.8563 | 85.63% |
| OATP1B3 inhibitior | + | 0.9374 | 93.74% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8088 | 80.88% |
| BSEP inhibitior | + | 0.9451 | 94.51% |
| P-glycoprotein inhibitior | + | 0.7701 | 77.01% |
| P-glycoprotein substrate | - | 0.5420 | 54.20% |
| CYP3A4 substrate | + | 0.6410 | 64.10% |
| 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 | + | 0.4553 | 45.53% |
| CYP inhibitory promiscuity | + | 0.5487 | 54.87% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | + | 0.6600 | 66.00% |
| Carcinogenicity (trinary) | Non-required | 0.6470 | 64.70% |
| Eye corrosion | - | 0.9322 | 93.22% |
| Eye irritation | - | 0.9014 | 90.14% |
| Skin irritation | - | 0.7521 | 75.21% |
| Skin corrosion | - | 0.7749 | 77.49% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8489 | 84.89% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5088 | 50.88% |
| skin sensitisation | - | 0.7559 | 75.59% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6089 | 60.89% |
| Acute Oral Toxicity (c) | III | 0.6857 | 68.57% |
| Estrogen receptor binding | + | 0.8196 | 81.96% |
| Androgen receptor binding | + | 0.7294 | 72.94% |
| Thyroid receptor binding | - | 0.4906 | 49.06% |
| Glucocorticoid receptor binding | + | 0.6131 | 61.31% |
| Aromatase binding | + | 0.5396 | 53.96% |
| PPAR gamma | + | 0.7275 | 72.75% |
| Honey bee toxicity | - | 0.7590 | 75.90% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| 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 | 97.72% | 98.95% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 96.84% | 85.31% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.78% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.36% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.94% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.92% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.78% | 91.11% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.78% | 91.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.35% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.00% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.84% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.84% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.33% | 95.93% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.28% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.17% | 86.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.52% | 97.21% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.35% | 100.00% |
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 | 163190861 |
| LOTUS | LTS0190866 |
| wikiData | Q104972168 |