Theonellasterol C
| Internal ID | bb446021-a92a-47de-b363-c73fe6100022 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (3S,5R,10S,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,14,16,17-decahydro-1H-cyclopenta[a]phenanthren-15-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H48O2/c1-8-21(18(2)3)10-9-19(4)25-17-27(32)28-22-11-12-23-20(5)26(31)14-16-29(23,6)24(22)13-15-30(25,28)7/h18-19,21,23,25-26,28,31H,5,8-17H2,1-4,6-7H3/t19-,21+,23+,25-,26+,28-,29+,30-/m1/s1 |
| InChI Key | SRPXWUUCXMMCIM-OURBDJLXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H48O2 |
| Molecular Weight | 440.70 g/mol |
| Exact Mass | 440.365430770 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 7.51 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| 4-methylene-15-oxo-5alpha-poriferast-8(9)-en-3beta-ol |
| 3beta-hydroxy-4-methylene-24S-ethylcholest-8(9)-en-15-one |
| CHEMBL1782599 |
| LMST01040183 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6068 | 60.68% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6324 | 63.24% |
| OATP2B1 inhibitior | - | 0.7166 | 71.66% |
| OATP1B1 inhibitior | + | 0.8539 | 85.39% |
| OATP1B3 inhibitior | + | 0.9614 | 96.14% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.7525 | 75.25% |
| P-glycoprotein inhibitior | - | 0.4489 | 44.89% |
| P-glycoprotein substrate | - | 0.5066 | 50.66% |
| CYP3A4 substrate | + | 0.6504 | 65.04% |
| CYP2C9 substrate | - | 0.8495 | 84.95% |
| CYP2D6 substrate | - | 0.7671 | 76.71% |
| CYP3A4 inhibition | - | 0.7911 | 79.11% |
| CYP2C9 inhibition | - | 0.8809 | 88.09% |
| CYP2C19 inhibition | - | 0.6897 | 68.97% |
| CYP2D6 inhibition | - | 0.9337 | 93.37% |
| CYP1A2 inhibition | - | 0.9199 | 91.99% |
| CYP2C8 inhibition | - | 0.7972 | 79.72% |
| CYP inhibitory promiscuity | - | 0.6021 | 60.21% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5914 | 59.14% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.9107 | 91.07% |
| Skin irritation | + | 0.5766 | 57.66% |
| Skin corrosion | - | 0.9545 | 95.45% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5304 | 53.04% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.5325 | 53.25% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.8529 | 85.29% |
| Acute Oral Toxicity (c) | III | 0.7584 | 75.84% |
| Estrogen receptor binding | + | 0.8064 | 80.64% |
| Androgen receptor binding | + | 0.7324 | 73.24% |
| Thyroid receptor binding | + | 0.6788 | 67.88% |
| Glucocorticoid receptor binding | + | 0.7606 | 76.06% |
| Aromatase binding | + | 0.5518 | 55.18% |
| PPAR gamma | + | 0.5400 | 54.00% |
| Honey bee toxicity | - | 0.8146 | 81.46% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9968 | 99.68% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.37% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.49% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.41% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.84% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.65% | 91.11% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 91.51% | 99.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.28% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.46% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.92% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.15% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.47% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.32% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.19% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.20% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.16% | 96.43% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 82.59% | 92.78% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.44% | 96.38% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 80.73% | 95.62% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.14% | 97.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 52931398 |
| LOTUS | LTS0159303 |
| wikiData | Q105259355 |