Stereinone F
| Internal ID | 464d6d87-61e2-4163-a671-74bccc8c1fe4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (5R,10S,13R,14S,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,5,6,7,11,15,16,17-decahydrocyclopenta[a]phenanthren-12-one |
| SMILES (Canonical) | CC(CCC=C(C)C)C1CCC2(C1(C(=O)CC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C |
| SMILES (Isomeric) | C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(C(=O)CC3=C2CC[C@@H]4[C@@]3(CCC(C4(C)C)O)C)C)C |
| InChI | InChI=1S/C30H48O2/c1-19(2)10-9-11-20(3)21-14-17-29(7)22-12-13-24-27(4,5)25(31)15-16-28(24,6)23(22)18-26(32)30(21,29)8/h10,20-21,24-25,31H,9,11-18H2,1-8H3/t20-,21-,24+,25?,28-,29+,30+/m1/s1 |
| InChI Key | XLBKKEBZQRHJBS-KMEPNSATSA-N |
| Popularity | 1 reference 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 | 7.50 |
| Atomic LogP (AlogP) | 7.66 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7070 | 70.70% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7532 | 75.32% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8195 | 81.95% |
| OATP1B3 inhibitior | + | 0.9598 | 95.98% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9512 | 95.12% |
| P-glycoprotein inhibitior | + | 0.6161 | 61.61% |
| P-glycoprotein substrate | - | 0.7723 | 77.23% |
| CYP3A4 substrate | + | 0.6339 | 63.39% |
| CYP2C9 substrate | - | 0.8495 | 84.95% |
| CYP2D6 substrate | - | 0.7671 | 76.71% |
| CYP3A4 inhibition | - | 0.8812 | 88.12% |
| CYP2C9 inhibition | - | 0.8992 | 89.92% |
| CYP2C19 inhibition | - | 0.7207 | 72.07% |
| CYP2D6 inhibition | - | 0.9541 | 95.41% |
| CYP1A2 inhibition | - | 0.9332 | 93.32% |
| CYP2C8 inhibition | - | 0.8201 | 82.01% |
| CYP inhibitory promiscuity | - | 0.7097 | 70.97% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5654 | 56.54% |
| Eye corrosion | - | 0.9941 | 99.41% |
| Eye irritation | - | 0.9405 | 94.05% |
| Skin irritation | + | 0.6455 | 64.55% |
| Skin corrosion | - | 0.9643 | 96.43% |
| Ames mutagenesis | - | 0.7191 | 71.91% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6940 | 69.40% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.6447 | 64.47% |
| skin sensitisation | + | 0.5000 | 50.00% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.5353 | 53.53% |
| Acute Oral Toxicity (c) | III | 0.8265 | 82.65% |
| Estrogen receptor binding | + | 0.7811 | 78.11% |
| Androgen receptor binding | + | 0.7308 | 73.08% |
| Thyroid receptor binding | + | 0.7925 | 79.25% |
| Glucocorticoid receptor binding | + | 0.8321 | 83.21% |
| Aromatase binding | + | 0.7525 | 75.25% |
| PPAR gamma | + | 0.7275 | 72.75% |
| Honey bee toxicity | - | 0.8347 | 83.47% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9897 | 98.97% |
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 | 97.14% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.10% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.11% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.79% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.66% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.40% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.92% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.02% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.30% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.15% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.55% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.71% | 82.69% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.11% | 97.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.03% | 90.08% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.70% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146684311 |
| LOTUS | LTS0243945 |
| wikiData | Q105329862 |