12,16-Dimethyl-15-(5,5,6-trimethylhept-6-en-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
| Internal ID | e6776335-bd3d-4d20-8978-8eb10c5404fd |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | 12,16-dimethyl-15-(5,5,6-trimethylhept-6-en-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H48O/c1-20(2)26(4,5)13-10-21(3)24-12-14-28(7)25-9-8-22-18-23(31)11-15-29(22)19-30(25,29)17-16-27(24,28)6/h21-22,24-25H,1,8-19H2,2-7H3 |
| InChI Key | AAEDYGXQNJNTAM-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H48O |
| Molecular Weight | 424.70 g/mol |
| Exact Mass | 424.370516150 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 9.70 |
| Atomic LogP (AlogP) | 8.38 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 12,16-Dimethyl-15-(5,5,6-trimethylhept-6-en-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/1216-dimethyl-15-556-trimethylhept-6-en-2-ylpentacyclo97001303801216octadecan-6-one.jpg "2D Structure of 12,16-Dimethyl-15-(5,5,6-trimethylhept-6-en-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9965 | 99.65% |
| Caco-2 | + | 0.5689 | 56.89% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4658 | 46.58% |
| OATP2B1 inhibitior | - | 0.7241 | 72.41% |
| OATP1B1 inhibitior | + | 0.8846 | 88.46% |
| OATP1B3 inhibitior | + | 0.8087 | 80.87% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.8174 | 81.74% |
| P-glycoprotein inhibitior | - | 0.5252 | 52.52% |
| P-glycoprotein substrate | + | 0.5134 | 51.34% |
| CYP3A4 substrate | + | 0.6572 | 65.72% |
| CYP2C9 substrate | - | 0.8024 | 80.24% |
| CYP2D6 substrate | - | 0.7731 | 77.31% |
| CYP3A4 inhibition | - | 0.8709 | 87.09% |
| CYP2C9 inhibition | - | 0.7921 | 79.21% |
| CYP2C19 inhibition | - | 0.6603 | 66.03% |
| CYP2D6 inhibition | - | 0.9523 | 95.23% |
| CYP1A2 inhibition | - | 0.7372 | 73.72% |
| CYP2C8 inhibition | - | 0.6035 | 60.35% |
| CYP inhibitory promiscuity | - | 0.6472 | 64.72% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5643 | 56.43% |
| Eye corrosion | - | 0.9821 | 98.21% |
| Eye irritation | - | 0.9094 | 90.94% |
| Skin irritation | + | 0.5277 | 52.77% |
| Skin corrosion | - | 0.9608 | 96.08% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7424 | 74.24% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.7125 | 71.25% |
| skin sensitisation | + | 0.7389 | 73.89% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7483 | 74.83% |
| Acute Oral Toxicity (c) | III | 0.6284 | 62.84% |
| Estrogen receptor binding | + | 0.7937 | 79.37% |
| Androgen receptor binding | + | 0.7387 | 73.87% |
| Thyroid receptor binding | + | 0.7017 | 70.17% |
| Glucocorticoid receptor binding | + | 0.7348 | 73.48% |
| Aromatase binding | + | 0.7998 | 79.98% |
| PPAR gamma | + | 0.6501 | 65.01% |
| Honey bee toxicity | - | 0.7479 | 74.79% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9964 | 99.64% |
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 | 98.73% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.43% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.30% | 98.95% |
| CHEMBL233 | P35372 | Mu opioid receptor | 93.99% | 97.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.92% | 96.09% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 91.81% | 97.05% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.20% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.75% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.03% | 94.45% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.12% | 93.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.72% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.08% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.17% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.75% | 82.69% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.30% | 93.04% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.85% | 93.56% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.75% | 85.11% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.91% | 90.08% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.89% | 97.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.48% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.03% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73657137 |
| LOTUS | LTS0113536 |
| wikiData | Q104907860 |