16-O-sulfo-18-norisopimar-7-en-4alpha,16-diol
| Internal ID | 5f1983e9-37e6-4c59-9917-defa1a8ee3e0 |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives > Hydrophenanthrenes |
| IUPAC Name | 2-[(2S,4aS,4bR,8R,8aR)-8-hydroxy-2,4b,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthren-2-yl]ethyl hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H32O5S/c1-17(11-12-24-25(21,22)23)10-7-15-14(13-17)5-6-16-18(15,2)8-4-9-19(16,3)20/h5,15-16,20H,4,6-13H2,1-3H3,(H,21,22,23)/t15-,16+,17+,18+,19+/m0/s1 |
| InChI Key | MGAAHPXIGWJLPX-UURKPOQGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H32O5S |
| Molecular Weight | 372.50 g/mol |
| Exact Mass | 372.19704529 g/mol |
| Topological Polar Surface Area (TPSA) | 92.20 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.89 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9773 | 97.73% |
| Caco-2 | + | 0.5763 | 57.63% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5012 | 50.12% |
| OATP2B1 inhibitior | - | 0.8564 | 85.64% |
| OATP1B1 inhibitior | + | 0.8867 | 88.67% |
| OATP1B3 inhibitior | + | 0.9319 | 93.19% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7614 | 76.14% |
| BSEP inhibitior | + | 0.6408 | 64.08% |
| P-glycoprotein inhibitior | - | 0.7662 | 76.62% |
| P-glycoprotein substrate | - | 0.7472 | 74.72% |
| CYP3A4 substrate | + | 0.6328 | 63.28% |
| CYP2C9 substrate | - | 0.5842 | 58.42% |
| CYP2D6 substrate | - | 0.8178 | 81.78% |
| CYP3A4 inhibition | - | 0.8254 | 82.54% |
| CYP2C9 inhibition | - | 0.8022 | 80.22% |
| CYP2C19 inhibition | - | 0.7536 | 75.36% |
| CYP2D6 inhibition | - | 0.8675 | 86.75% |
| CYP1A2 inhibition | - | 0.7944 | 79.44% |
| CYP2C8 inhibition | - | 0.6532 | 65.32% |
| CYP inhibitory promiscuity | - | 0.7320 | 73.20% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | + | 0.5600 | 56.00% |
| Carcinogenicity (trinary) | Non-required | 0.6402 | 64.02% |
| Eye corrosion | - | 0.9769 | 97.69% |
| Eye irritation | - | 0.9625 | 96.25% |
| Skin irritation | - | 0.7501 | 75.01% |
| Skin corrosion | - | 0.8506 | 85.06% |
| Ames mutagenesis | - | 0.7254 | 72.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3917 | 39.17% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.6046 | 60.46% |
| skin sensitisation | - | 0.7886 | 78.86% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6645 | 66.45% |
| Acute Oral Toxicity (c) | III | 0.6401 | 64.01% |
| Estrogen receptor binding | + | 0.7059 | 70.59% |
| Androgen receptor binding | + | 0.5867 | 58.67% |
| Thyroid receptor binding | + | 0.6495 | 64.95% |
| Glucocorticoid receptor binding | + | 0.7022 | 70.22% |
| Aromatase binding | - | 0.5387 | 53.87% |
| PPAR gamma | - | 0.6052 | 60.52% |
| Honey bee toxicity | - | 0.8747 | 87.47% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5050 | 50.50% |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.64% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.79% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.45% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.34% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.72% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.32% | 96.38% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.24% | 92.94% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.74% | 93.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.40% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.31% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.86% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.82% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.77% | 94.75% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 84.74% | 96.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.62% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.60% | 100.00% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 81.65% | 85.49% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.35% | 91.24% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 80.92% | 98.99% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.09% | 92.88% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 102357825 |
| LOTUS | LTS0239810 |
| wikiData | Q77508653 |