Stereinone C
| Internal ID | dc5de5b3-698e-4a33-97eb-85bb4a1edced |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (5R,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,5,6,7,15,16,17-octahydrocyclopenta[a]phenanthrene-3,11,12-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H44O3/c1-18(2)10-9-11-19(3)20-14-17-29(7)21-12-13-22-27(4,5)23(31)15-16-28(22,6)24(21)25(32)26(33)30(20,29)8/h10,19-20,22H,9,11-17H2,1-8H3/t19-,20-,22+,28+,29+,30+/m1/s1 |
| InChI Key | PBTCJZMDQIVMQF-GQNWFBDHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H44O3 |
| Molecular Weight | 452.70 g/mol |
| Exact Mass | 452.32904526 g/mol |
| Topological Polar Surface Area (TPSA) | 51.20 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 7.05 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9974 | 99.74% |
| Caco-2 | + | 0.6098 | 60.98% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7913 | 79.13% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8416 | 84.16% |
| OATP1B3 inhibitior | + | 0.9556 | 95.56% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.8989 | 89.89% |
| P-glycoprotein inhibitior | + | 0.7605 | 76.05% |
| P-glycoprotein substrate | - | 0.6869 | 68.69% |
| CYP3A4 substrate | + | 0.6397 | 63.97% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8713 | 87.13% |
| CYP3A4 inhibition | - | 0.8640 | 86.40% |
| CYP2C9 inhibition | - | 0.8465 | 84.65% |
| CYP2C19 inhibition | - | 0.7453 | 74.53% |
| CYP2D6 inhibition | - | 0.9504 | 95.04% |
| CYP1A2 inhibition | - | 0.9415 | 94.15% |
| CYP2C8 inhibition | - | 0.7277 | 72.77% |
| CYP inhibitory promiscuity | - | 0.7005 | 70.05% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5498 | 54.98% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.9271 | 92.71% |
| Skin irritation | + | 0.5391 | 53.91% |
| Skin corrosion | - | 0.9529 | 95.29% |
| Ames mutagenesis | - | 0.6354 | 63.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6897 | 68.97% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.6322 | 63.22% |
| skin sensitisation | + | 0.5719 | 57.19% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.5377 | 53.77% |
| Acute Oral Toxicity (c) | III | 0.6464 | 64.64% |
| Estrogen receptor binding | + | 0.7693 | 76.93% |
| Androgen receptor binding | + | 0.6822 | 68.22% |
| Thyroid receptor binding | + | 0.7745 | 77.45% |
| Glucocorticoid receptor binding | + | 0.8148 | 81.48% |
| Aromatase binding | + | 0.6965 | 69.65% |
| PPAR gamma | + | 0.7134 | 71.34% |
| Honey bee toxicity | - | 0.8077 | 80.77% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9944 | 99.44% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.20% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.89% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.57% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.21% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.65% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.21% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.14% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.14% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.55% | 95.93% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.88% | 90.08% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.68% | 96.38% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.20% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.89% | 96.09% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.92% | 91.24% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.29% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.78% | 99.23% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.52% | 97.05% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 83.49% | 95.00% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 82.95% | 95.69% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.65% | 82.69% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 80.07% | 96.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146684308 |
| LOTUS | LTS0118057 |
| wikiData | Q105205420 |