[7-(Hydroxymethyl)-12,16-dimethyl-15-(6-methyl-4-oxoheptan-2-yl)-6-oxo-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methyl hydrogen sulfate
| Internal ID | aa630343-2e55-4844-a90c-2735bf1e7a92 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
| IUPAC Name | [7-(hydroxymethyl)-12,16-dimethyl-15-(6-methyl-4-oxoheptan-2-yl)-6-oxo-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methyl hydrogen sulfate |
| SMILES (Canonical) | CC(C)CC(=O)CC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(=O)C5(CO)COS(=O)(=O)O)C)C |
| SMILES (Isomeric) | CC(C)CC(=O)CC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(=O)C5(CO)COS(=O)(=O)O)C)C |
| InChI | InChI=1S/C30H48O7S/c1-19(2)14-21(32)15-20(3)22-8-10-27(5)23-6-7-24-28(17-31,18-37-38(34,35)36)25(33)9-11-29(24)16-30(23,29)13-12-26(22,27)4/h19-20,22-24,31H,6-18H2,1-5H3,(H,34,35,36) |
| InChI Key | CCRYNKGKKAVQTA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O7S |
| Molecular Weight | 552.80 g/mol |
| Exact Mass | 552.31207504 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 5.41 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of [7-(Hydroxymethyl)-12,16-dimethyl-15-(6-methyl-4-oxoheptan-2-yl)-6-oxo-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methyl hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/518702c0-83e9-11ee-af5d-976fb9281f20.jpg "2D Structure of [7-(Hydroxymethyl)-12,16-dimethyl-15-(6-methyl-4-oxoheptan-2-yl)-6-oxo-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methyl hydrogen sulfate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9525 | 95.25% |
| Caco-2 | - | 0.7575 | 75.75% |
| Blood Brain Barrier | + | 0.6885 | 68.85% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5454 | 54.54% |
| OATP2B1 inhibitior | - | 0.5542 | 55.42% |
| OATP1B1 inhibitior | + | 0.8627 | 86.27% |
| OATP1B3 inhibitior | + | 0.9221 | 92.21% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7232 | 72.32% |
| P-glycoprotein inhibitior | + | 0.6041 | 60.41% |
| P-glycoprotein substrate | - | 0.5349 | 53.49% |
| CYP3A4 substrate | + | 0.6793 | 67.93% |
| CYP2C9 substrate | - | 0.8084 | 80.84% |
| CYP2D6 substrate | - | 0.7994 | 79.94% |
| CYP3A4 inhibition | - | 0.8837 | 88.37% |
| CYP2C9 inhibition | - | 0.7912 | 79.12% |
| CYP2C19 inhibition | - | 0.7541 | 75.41% |
| CYP2D6 inhibition | - | 0.8910 | 89.10% |
| CYP1A2 inhibition | - | 0.7667 | 76.67% |
| CYP2C8 inhibition | + | 0.4472 | 44.72% |
| CYP inhibitory promiscuity | - | 0.8426 | 84.26% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | + | 0.5361 | 53.61% |
| Carcinogenicity (trinary) | Non-required | 0.6223 | 62.23% |
| Eye corrosion | - | 0.9616 | 96.16% |
| Eye irritation | - | 0.9285 | 92.85% |
| Skin irritation | - | 0.7706 | 77.06% |
| Skin corrosion | - | 0.8440 | 84.40% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6844 | 68.44% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.5348 | 53.48% |
| skin sensitisation | - | 0.8293 | 82.93% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.8590 | 85.90% |
| Acute Oral Toxicity (c) | III | 0.6054 | 60.54% |
| Estrogen receptor binding | + | 0.6864 | 68.64% |
| Androgen receptor binding | + | 0.7589 | 75.89% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7347 | 73.47% |
| Aromatase binding | + | 0.6772 | 67.72% |
| PPAR gamma | + | 0.5477 | 54.77% |
| Honey bee toxicity | - | 0.7458 | 74.58% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9932 | 99.32% |
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 |
|---|---|---|---|---|
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 96.49% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.08% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.80% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.40% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.10% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.58% | 97.25% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 90.35% | 94.66% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.28% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.55% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.43% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.39% | 91.19% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 85.31% | 95.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.88% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.84% | 94.75% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.95% | 90.08% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.81% | 93.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.17% | 95.50% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.15% | 98.75% |
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 | 72977262 |
| LOTUS | LTS0112394 |
| wikiData | Q104953801 |