9,19-Cyclocholest-24-en-3-ol, 14-methyl-, acetate, (3beta,5alpha)-
| Internal ID | c4ac17a4-cbc2-4997-a691-da567d8a5ba8 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters |
| IUPAC Name | [12,16-dimethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate |
| SMILES (Canonical) | CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5)OC(=O)C)C)C |
| SMILES (Isomeric) | CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5)OC(=O)C)C)C |
| InChI | InChI=1S/C30H48O2/c1-20(2)8-7-9-21(3)25-13-14-28(6)26-11-10-23-18-24(32-22(4)31)12-15-29(23)19-30(26,29)17-16-27(25,28)5/h8,21,23-26H,7,9-19H2,1-6H3 |
| InChI Key | VENZOVBMTFOXFK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O2 |
| Molecular Weight | 440.70 g/mol |
| Exact Mass | 440.365430770 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 9.50 |
| Atomic LogP (AlogP) | 8.10 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| 9,19-Cyclocholest-24-en-3-ol, 14-methyl-, acetate, (3.beta.,5.alpha.)- |
| 1-(1,5-Dimethyl-4-hexenyl)-3a,12a-dimethyltetradecahydro-1H-cyclopenta[a]cyclopropa[e]phenanthren-7-yl acetate # |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5146 | 51.46% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6504 | 65.04% |
| OATP2B1 inhibitior | - | 0.7147 | 71.47% |
| OATP1B1 inhibitior | + | 0.8377 | 83.77% |
| OATP1B3 inhibitior | - | 0.3112 | 31.12% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9402 | 94.02% |
| P-glycoprotein inhibitior | + | 0.6051 | 60.51% |
| P-glycoprotein substrate | - | 0.6606 | 66.06% |
| CYP3A4 substrate | + | 0.6880 | 68.80% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8527 | 85.27% |
| CYP3A4 inhibition | - | 0.8696 | 86.96% |
| CYP2C9 inhibition | - | 0.8171 | 81.71% |
| CYP2C19 inhibition | + | 0.6064 | 60.64% |
| CYP2D6 inhibition | - | 0.9467 | 94.67% |
| CYP1A2 inhibition | - | 0.8558 | 85.58% |
| CYP2C8 inhibition | - | 0.6870 | 68.70% |
| CYP inhibitory promiscuity | - | 0.6464 | 64.64% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5402 | 54.02% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9266 | 92.66% |
| Skin irritation | - | 0.5112 | 51.12% |
| Skin corrosion | - | 0.9785 | 97.85% |
| Ames mutagenesis | - | 0.7928 | 79.28% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8207 | 82.07% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.6471 | 64.71% |
| skin sensitisation | + | 0.6024 | 60.24% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6632 | 66.32% |
| Acute Oral Toxicity (c) | III | 0.7749 | 77.49% |
| Estrogen receptor binding | + | 0.8781 | 87.81% |
| Androgen receptor binding | + | 0.7151 | 71.51% |
| Thyroid receptor binding | + | 0.5978 | 59.78% |
| Glucocorticoid receptor binding | + | 0.8242 | 82.42% |
| Aromatase binding | + | 0.7990 | 79.90% |
| PPAR gamma | + | 0.7041 | 70.41% |
| Honey bee toxicity | - | 0.7349 | 73.49% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5793 | 57.93% |
| Fish aquatic toxicity | + | 0.9969 | 99.69% |
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 | 98.47% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.91% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.84% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.94% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.26% | 91.19% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 93.25% | 94.62% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 92.38% | 95.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.26% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.94% | 97.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 90.90% | 97.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.61% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.78% | 96.95% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 89.38% | 95.69% |
| CHEMBL3837 | P07711 | Cathepsin L | 89.33% | 96.61% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.22% | 92.86% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.96% | 94.75% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.56% | 100.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 86.47% | 97.50% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.38% | 95.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.35% | 82.69% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 86.01% | 98.10% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.68% | 100.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.59% | 95.71% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.89% | 98.75% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.77% | 93.56% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.85% | 89.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.73% | 95.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.51% | 92.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.33% | 94.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.31% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.73% | 100.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.51% | 82.50% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.50% | 95.71% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 82.10% | 92.95% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.00% | 95.58% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.94% | 100.00% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 81.88% | 95.27% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.68% | 91.24% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.66% | 97.79% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.30% | 96.77% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.09% | 94.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.69% | 93.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.48% | 96.47% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.33% | 90.08% |
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.
To see more specific details click the taxa you are interested in.
| Cyperus longus |
| Wrightia tinctoria |
| PubChem | 549810 |
| LOTUS | LTS0218842 |
| wikiData | Q104939091 |