Topsentisterol C1
| Internal ID | d80291ca-0198-4663-9f73-5197c81b553e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | (3S,5R,9R,10R,13R,14R,17R)-3,5,9-trihydroxy-10,13-dimethyl-17-[(2R,5R)-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-one |
| SMILES (Canonical) | CC1CC1C(C)CCC(C)C2CCC3C2(CCC4(C3=CC(=O)C5(C4(CCC(C5)O)C)O)O)C |
| SMILES (Isomeric) | C[C@@H]1C[C@H]1[C@H](C)CC[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@]4(C3=CC(=O)[C@@]5([C@@]4(CC[C@@H](C5)O)C)O)O)C |
| InChI | InChI=1S/C29H46O4/c1-17(21-14-19(21)3)6-7-18(2)22-8-9-23-24-15-25(31)29(33)16-20(30)10-11-27(29,5)28(24,32)13-12-26(22,23)4/h15,17-23,30,32-33H,6-14,16H2,1-5H3/t17-,18-,19-,20+,21+,22-,23+,26-,27-,28-,29+/m1/s1 |
| InChI Key | DJTPDRQBXVXHCC-PKLUILQISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H46O4 |
| Molecular Weight | 458.70 g/mol |
| Exact Mass | 458.33960994 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 5.04 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| CHEMBL523480 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9908 | 99.08% |
| Caco-2 | + | 0.5378 | 53.78% |
| Blood Brain Barrier | + | 0.8454 | 84.54% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6840 | 68.40% |
| OATP2B1 inhibitior | - | 0.5721 | 57.21% |
| OATP1B1 inhibitior | + | 0.8748 | 87.48% |
| OATP1B3 inhibitior | + | 0.9389 | 93.89% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7064 | 70.64% |
| BSEP inhibitior | + | 0.7715 | 77.15% |
| P-glycoprotein inhibitior | - | 0.6097 | 60.97% |
| P-glycoprotein substrate | + | 0.5811 | 58.11% |
| CYP3A4 substrate | + | 0.6744 | 67.44% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.8871 | 88.71% |
| CYP3A4 inhibition | - | 0.8163 | 81.63% |
| CYP2C9 inhibition | - | 0.8402 | 84.02% |
| CYP2C19 inhibition | - | 0.7740 | 77.40% |
| CYP2D6 inhibition | - | 0.9469 | 94.69% |
| CYP1A2 inhibition | - | 0.8871 | 88.71% |
| CYP2C8 inhibition | - | 0.8550 | 85.50% |
| CYP inhibitory promiscuity | - | 0.8192 | 81.92% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6343 | 63.43% |
| Eye corrosion | - | 0.9935 | 99.35% |
| Eye irritation | - | 0.9594 | 95.94% |
| Skin irritation | + | 0.6671 | 66.71% |
| Skin corrosion | - | 0.9381 | 93.81% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5578 | 55.78% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5603 | 56.03% |
| skin sensitisation | - | 0.8257 | 82.57% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.7616 | 76.16% |
| Acute Oral Toxicity (c) | III | 0.3562 | 35.62% |
| Estrogen receptor binding | + | 0.8061 | 80.61% |
| Androgen receptor binding | + | 0.8137 | 81.37% |
| Thyroid receptor binding | + | 0.6075 | 60.75% |
| Glucocorticoid receptor binding | + | 0.8353 | 83.53% |
| Aromatase binding | + | 0.5720 | 57.20% |
| PPAR gamma | - | 0.5835 | 58.35% |
| Honey bee toxicity | - | 0.8155 | 81.55% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9852 | 98.52% |
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 | 97.01% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.73% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.91% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.33% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.05% | 91.11% |
| CHEMBL1871 | P10275 | Androgen Receptor | 89.56% | 96.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.36% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.71% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.42% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.91% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.10% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.31% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.12% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.03% | 93.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.38% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.95% | 89.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.55% | 86.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 81.48% | 85.31% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.23% | 95.89% |
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 | 16099492 |
| LOTUS | LTS0161201 |
| wikiData | Q104982809 |