31-Norcycloartanone
| Internal ID | 3eed0c1f-a47a-41d3-82ce-dcd05dc3b4b5 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
| IUPAC Name | (1S,3R,7R,8S,11S,12S,15R,16R)-7,12,16-trimethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H48O/c1-19(2)8-7-9-20(3)22-12-14-27(6)25-11-10-23-21(4)24(30)13-15-28(23)18-29(25,28)17-16-26(22,27)5/h19-23,25H,7-18H2,1-6H3/t20-,21-,22-,23+,25+,26-,27+,28-,29+/m1/s1 |
| InChI Key | MCZKAQHKWYEXEU-HRHXMOIISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H48O |
| Molecular Weight | 412.70 g/mol |
| Exact Mass | 412.370516150 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 9.60 |
| Atomic LogP (AlogP) | 8.07 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| (9beta)-4alpha-demethyl-9,19-cyclolanost-3-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9965 | 99.65% |
| Caco-2 | + | 0.6329 | 63.29% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5582 | 55.82% |
| OATP2B1 inhibitior | - | 0.5870 | 58.70% |
| OATP1B1 inhibitior | + | 0.9021 | 90.21% |
| OATP1B3 inhibitior | + | 0.9695 | 96.95% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6349 | 63.49% |
| P-glycoprotein inhibitior | - | 0.5746 | 57.46% |
| P-glycoprotein substrate | - | 0.5734 | 57.34% |
| CYP3A4 substrate | + | 0.6658 | 66.58% |
| CYP2C9 substrate | - | 0.7864 | 78.64% |
| CYP2D6 substrate | - | 0.7524 | 75.24% |
| CYP3A4 inhibition | - | 0.9219 | 92.19% |
| CYP2C9 inhibition | - | 0.7595 | 75.95% |
| CYP2C19 inhibition | - | 0.8204 | 82.04% |
| CYP2D6 inhibition | - | 0.9622 | 96.22% |
| CYP1A2 inhibition | - | 0.7946 | 79.46% |
| CYP2C8 inhibition | - | 0.7799 | 77.99% |
| CYP inhibitory promiscuity | - | 0.8690 | 86.90% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6370 | 63.70% |
| Eye corrosion | - | 0.9602 | 96.02% |
| Eye irritation | - | 0.8756 | 87.56% |
| Skin irritation | + | 0.5351 | 53.51% |
| Skin corrosion | - | 0.9248 | 92.48% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5691 | 56.91% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5556 | 55.56% |
| skin sensitisation | + | 0.7664 | 76.64% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.8345 | 83.45% |
| Acute Oral Toxicity (c) | III | 0.6861 | 68.61% |
| Estrogen receptor binding | + | 0.8839 | 88.39% |
| Androgen receptor binding | + | 0.7402 | 74.02% |
| Thyroid receptor binding | + | 0.7300 | 73.00% |
| Glucocorticoid receptor binding | + | 0.8194 | 81.94% |
| Aromatase binding | + | 0.7001 | 70.01% |
| PPAR gamma | + | 0.5803 | 58.03% |
| Honey bee toxicity | - | 0.8076 | 80.76% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9751 | 97.51% |
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 | 97.64% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.51% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.22% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.75% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.69% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.44% | 90.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.55% | 94.75% |
| CHEMBL3837 | P07711 | Cathepsin L | 87.80% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.45% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.24% | 97.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 86.84% | 85.31% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.08% | 94.45% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.01% | 93.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.95% | 93.31% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.82% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.14% | 98.03% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 82.64% | 94.78% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.46% | 97.79% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.38% | 90.08% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 82.25% | 99.18% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.23% | 97.05% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.02% | 82.69% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.42% | 96.43% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.21% | 90.24% |
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 | 138319159 |
| LOTUS | LTS0045690 |
| wikiData | Q105161549 |