[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S)-6-methyl-3-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
| Internal ID | 6b627b27-4ce2-481b-a460-65bf0009d8e3 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | [(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S)-6-methyl-3-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H48O2/c1-19(2)8-9-20(3)21(4)26-12-13-27-25-11-10-23-18-24(32-22(5)31)14-16-29(23,6)28(25)15-17-30(26,27)7/h10,19,21,24-28H,3,8-9,11-18H2,1-2,4-7H3/t21-,24+,25+,26-,27+,28+,29+,30-/m1/s1 |
| InChI Key | VXQQSAKRRWECNU-OJMNJZCNSA-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) | 26.30 Ų |
| XlogP | 9.20 |
| Atomic LogP (AlogP) | 8.13 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S)-6-methyl-3-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/a8799760-86cd-11ee-aa70-775f9deea12c.jpg "2D Structure of [(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S)-6-methyl-3-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5594 | 55.94% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6317 | 63.17% |
| OATP2B1 inhibitior | - | 0.7149 | 71.49% |
| OATP1B1 inhibitior | + | 0.9317 | 93.17% |
| OATP1B3 inhibitior | - | 0.7402 | 74.02% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.8848 | 88.48% |
| P-glycoprotein inhibitior | + | 0.7019 | 70.19% |
| P-glycoprotein substrate | - | 0.5121 | 51.21% |
| CYP3A4 substrate | + | 0.7436 | 74.36% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8603 | 86.03% |
| CYP3A4 inhibition | - | 0.7990 | 79.90% |
| CYP2C9 inhibition | - | 0.8694 | 86.94% |
| CYP2C19 inhibition | + | 0.6893 | 68.93% |
| CYP2D6 inhibition | - | 0.9456 | 94.56% |
| CYP1A2 inhibition | - | 0.8837 | 88.37% |
| CYP2C8 inhibition | + | 0.5292 | 52.92% |
| CYP inhibitory promiscuity | - | 0.6850 | 68.50% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5137 | 51.37% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.9083 | 90.83% |
| Skin irritation | + | 0.5123 | 51.23% |
| Skin corrosion | - | 0.9792 | 97.92% |
| Ames mutagenesis | - | 0.8344 | 83.44% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6451 | 64.51% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5090 | 50.90% |
| skin sensitisation | + | 0.5714 | 57.14% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.8126 | 81.26% |
| Acute Oral Toxicity (c) | III | 0.8493 | 84.93% |
| Estrogen receptor binding | + | 0.8358 | 83.58% |
| Androgen receptor binding | + | 0.6572 | 65.72% |
| Thyroid receptor binding | - | 0.5418 | 54.18% |
| Glucocorticoid receptor binding | + | 0.7824 | 78.24% |
| Aromatase binding | + | 0.5358 | 53.58% |
| PPAR gamma | + | 0.5945 | 59.45% |
| Honey bee toxicity | - | 0.7447 | 74.47% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5305 | 53.05% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.28% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.86% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.51% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.70% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.31% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 94.42% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.86% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.32% | 93.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.77% | 82.69% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.73% | 100.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.55% | 94.08% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.01% | 89.05% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.28% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.15% | 97.09% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 83.94% | 94.97% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.44% | 96.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.23% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.08% | 91.19% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.33% | 94.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.18% | 89.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.05% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163023132 |
| LOTUS | LTS0189567 |
| wikiData | Q105298697 |