siphonodictyal B2
| Internal ID | 3bcc2c90-0498-4517-9086-b720b9617ca0 |
| Taxonomy | Organic acids and derivatives > Organic sulfuric acids and derivatives > Arylsulfates > Phenylsulfates |
| IUPAC Name | [6-[(E)-[(2S,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene]methyl]-2-formyl-3,4-dihydroxyphenyl] hydrogen sulfate |
| SMILES (Canonical) | CC1CCC2C(CCCC2(C1=CC3=CC(=C(C(=C3OS(=O)(=O)O)C=O)O)O)C)(C)C |
| SMILES (Isomeric) | C[C@H]\1CCC2[C@@](/C1=C/C3=CC(=C(C(=C3OS(=O)(=O)O)C=O)O)O)(CCCC2(C)C)C |
| InChI | InChI=1S/C22H30O7S/c1-13-6-7-18-21(2,3)8-5-9-22(18,4)16(13)10-14-11-17(24)19(25)15(12-23)20(14)29-30(26,27)28/h10-13,18,24-25H,5-9H2,1-4H3,(H,26,27,28)/b16-10+/t13-,18?,22+/m0/s1 |
| InChI Key | MMPODADSKBDMPK-QGKRBUCPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H30O7S |
| Molecular Weight | 438.50 g/mol |
| Exact Mass | 438.17122447 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 4.74 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| CHEMBL388777 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9817 | 98.17% |
| Caco-2 | - | 0.6147 | 61.47% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5693 | 56.93% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8254 | 82.54% |
| OATP1B3 inhibitior | + | 0.9200 | 92.00% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.6626 | 66.26% |
| P-glycoprotein inhibitior | - | 0.4907 | 49.07% |
| P-glycoprotein substrate | - | 0.7361 | 73.61% |
| CYP3A4 substrate | + | 0.6479 | 64.79% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8447 | 84.47% |
| CYP3A4 inhibition | - | 0.9230 | 92.30% |
| CYP2C9 inhibition | - | 0.7490 | 74.90% |
| CYP2C19 inhibition | - | 0.6944 | 69.44% |
| CYP2D6 inhibition | - | 0.8752 | 87.52% |
| CYP1A2 inhibition | - | 0.6884 | 68.84% |
| CYP2C8 inhibition | + | 0.6724 | 67.24% |
| CYP inhibitory promiscuity | - | 0.7386 | 73.86% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | + | 0.6300 | 63.00% |
| Carcinogenicity (trinary) | Non-required | 0.6078 | 60.78% |
| Eye corrosion | - | 0.9769 | 97.69% |
| Eye irritation | - | 0.8611 | 86.11% |
| Skin irritation | - | 0.7459 | 74.59% |
| Skin corrosion | - | 0.8700 | 87.00% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7439 | 74.39% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.7595 | 75.95% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.8130 | 81.30% |
| Acute Oral Toxicity (c) | III | 0.6268 | 62.68% |
| Estrogen receptor binding | + | 0.7955 | 79.55% |
| Androgen receptor binding | + | 0.7432 | 74.32% |
| Thyroid receptor binding | + | 0.6085 | 60.85% |
| Glucocorticoid receptor binding | + | 0.7737 | 77.37% |
| Aromatase binding | + | 0.7567 | 75.67% |
| PPAR gamma | + | 0.6568 | 65.68% |
| Honey bee toxicity | - | 0.8296 | 82.96% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.51% | 91.11% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 97.17% | 98.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.07% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 95.52% | 92.94% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.95% | 94.75% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 91.75% | 99.18% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.05% | 94.45% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.04% | 93.40% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.99% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.39% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.03% | 100.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 87.79% | 97.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.70% | 98.95% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 87.34% | 91.03% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 87.01% | 95.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.16% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.39% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.27% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.67% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.62% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.43% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 22833273 |
| LOTUS | LTS0008499 |
| wikiData | Q105167957 |