Stereinone G
| Internal ID | 3131791d-1c44-4a27-9132-aa1ec845ca95 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (5R,10S,13R,14S,17R)-17-[(2R)-5-hydroxy-6-methylhept-6-en-2-yl]-4,4,10,13,14-pentamethyl-2,5,6,7,11,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H46O3/c1-18(2)23(31)11-9-19(3)20-13-16-29(7)21-10-12-24-27(4,5)25(32)14-15-28(24,6)22(21)17-26(33)30(20,29)8/h19-20,23-24,31H,1,9-17H2,2-8H3/t19-,20-,23?,24+,28-,29+,30+/m1/s1 |
| InChI Key | YOCKFMNXVHNRLA-XDLOINAOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H46O3 |
| Molecular Weight | 454.70 g/mol |
| Exact Mass | 454.34469533 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 6.84 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| (5R,10S,13R,14S,17R)-17-[(2R)-5-hydroxy-6-methylhept-6-en-2-yl]-4,4,10,13,14-pentamethyl-2,5,6,7,11,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,12-dione |
| (5R,10S,13R,14S,17R)-17-((2R)-5-hydroxy-6-methylhept-6-en-2-yl)-4,4,10,13,14-pentamethyl-2,5,6,7,11,15,16,17-octahydro-1H-cyclopenta(a)phenanthrene-3,12-dione |
| RefChem:185606 |
| CHEBI:217552 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5266 | 52.66% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8257 | 82.57% |
| OATP2B1 inhibitior | - | 0.7202 | 72.02% |
| OATP1B1 inhibitior | + | 0.8331 | 83.31% |
| OATP1B3 inhibitior | + | 0.8752 | 87.52% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.6616 | 66.16% |
| P-glycoprotein inhibitior | - | 0.5073 | 50.73% |
| P-glycoprotein substrate | - | 0.6215 | 62.15% |
| CYP3A4 substrate | + | 0.6490 | 64.90% |
| CYP2C9 substrate | - | 0.8495 | 84.95% |
| CYP2D6 substrate | - | 0.7671 | 76.71% |
| CYP3A4 inhibition | - | 0.7464 | 74.64% |
| CYP2C9 inhibition | - | 0.8941 | 89.41% |
| CYP2C19 inhibition | - | 0.9101 | 91.01% |
| CYP2D6 inhibition | - | 0.9610 | 96.10% |
| CYP1A2 inhibition | - | 0.9733 | 97.33% |
| CYP2C8 inhibition | - | 0.6828 | 68.28% |
| CYP inhibitory promiscuity | - | 0.8672 | 86.72% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6129 | 61.29% |
| Eye corrosion | - | 0.9934 | 99.34% |
| Eye irritation | - | 0.9399 | 93.99% |
| Skin irritation | + | 0.5759 | 57.59% |
| Skin corrosion | - | 0.9492 | 94.92% |
| Ames mutagenesis | - | 0.6254 | 62.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6741 | 67.41% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.5415 | 54.15% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.7023 | 70.23% |
| Acute Oral Toxicity (c) | I | 0.4127 | 41.27% |
| Estrogen receptor binding | + | 0.6593 | 65.93% |
| Androgen receptor binding | + | 0.7177 | 71.77% |
| Thyroid receptor binding | + | 0.6780 | 67.80% |
| Glucocorticoid receptor binding | + | 0.7721 | 77.21% |
| Aromatase binding | + | 0.7299 | 72.99% |
| PPAR gamma | + | 0.5891 | 58.91% |
| Honey bee toxicity | - | 0.8040 | 80.40% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9973 | 99.73% |
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 | 97.44% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.06% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.73% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.13% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.46% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.86% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.96% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.25% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.19% | 95.56% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 82.89% | 91.23% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.63% | 98.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.32% | 90.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.10% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.08% | 90.71% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.59% | 97.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146684312 |
| LOTUS | LTS0004505 |
| wikiData | Q105351237 |