16-(5,6-Dimethylhept-3-en-2-yl)-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
| Internal ID | 42790c4b-7228-4124-a056-d9f4e95a8319 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids > Androgens and derivatives |
| IUPAC Name | 16-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)21-15-26-24-10-9-22-16-23(29)11-14-28(22,6)25(24)12-13-27(26,5)17-21/h7-8,10,18-22,25-26H,9,11-17H2,1-6H3 |
| InChI Key | ZLVLCRKVGRDRDF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H44O |
| Molecular Weight | 396.60 g/mol |
| Exact Mass | 396.339216023 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 7.30 |
| Atomic LogP (AlogP) | 7.62 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 16-(5,6-Dimethylhept-3-en-2-yl)-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/e58dd040-8729-11ee-b414-71ac4a8ff8c3.jpg "2D Structure of 16-(5,6-Dimethylhept-3-en-2-yl)-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5912 | 59.12% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5053 | 50.53% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9239 | 92.39% |
| OATP1B3 inhibitior | + | 0.9842 | 98.42% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.8369 | 83.69% |
| P-glycoprotein inhibitior | + | 0.6225 | 62.25% |
| P-glycoprotein substrate | - | 0.6350 | 63.50% |
| CYP3A4 substrate | + | 0.6468 | 64.68% |
| CYP2C9 substrate | - | 0.8153 | 81.53% |
| CYP2D6 substrate | - | 0.8032 | 80.32% |
| CYP3A4 inhibition | - | 0.9021 | 90.21% |
| CYP2C9 inhibition | - | 0.8130 | 81.30% |
| CYP2C19 inhibition | - | 0.5609 | 56.09% |
| CYP2D6 inhibition | - | 0.9461 | 94.61% |
| CYP1A2 inhibition | - | 0.8901 | 89.01% |
| CYP2C8 inhibition | - | 0.6374 | 63.74% |
| CYP inhibitory promiscuity | - | 0.7899 | 78.99% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4627 | 46.27% |
| Eye corrosion | - | 0.9764 | 97.64% |
| Eye irritation | - | 0.9490 | 94.90% |
| Skin irritation | + | 0.6189 | 61.89% |
| Skin corrosion | - | 0.9747 | 97.47% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6449 | 64.49% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | + | 0.8147 | 81.47% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.5998 | 59.98% |
| Acute Oral Toxicity (c) | III | 0.8019 | 80.19% |
| Estrogen receptor binding | + | 0.8327 | 83.27% |
| Androgen receptor binding | - | 0.5226 | 52.26% |
| Thyroid receptor binding | + | 0.6440 | 64.40% |
| Glucocorticoid receptor binding | + | 0.7319 | 73.19% |
| Aromatase binding | - | 0.6344 | 63.44% |
| PPAR gamma | + | 0.5462 | 54.62% |
| Honey bee toxicity | - | 0.7140 | 71.40% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9862 | 98.62% |
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 |
|---|---|---|---|---|
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 95.86% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.52% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.26% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.20% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.78% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.77% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.52% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.92% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.03% | 97.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.85% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.88% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.61% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.31% | 98.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.02% | 93.03% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 84.70% | 88.81% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.86% | 85.11% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.03% | 91.07% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.99% | 94.23% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.16% | 99.23% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.97% | 100.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.33% | 99.18% |
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 | 162923520 |
| LOTUS | LTS0104272 |
| wikiData | Q105379232 |