10,13-dimethyl-17-(5-propan-2-ylhept-5-en-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
| Internal ID | 7cfab543-f072-4145-9ff6-0204bdfcfcaf |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | 10,13-dimethyl-17-(5-propan-2-ylhept-5-en-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H44O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h7,16,18-19,22-25H,8-15,17H2,1-6H3 |
| InChI Key | QCHAAVBXLBQKTJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H44O2 |
| Molecular Weight | 424.70 g/mol |
| Exact Mass | 424.334130642 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 7.90 |
| Atomic LogP (AlogP) | 7.33 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 10,13-dimethyl-17-(5-propan-2-ylhept-5-en-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/9de9ce70-86de-11ee-8d42-910c2ff66cae.jpg "2D Structure of 10,13-dimethyl-17-(5-propan-2-ylhept-5-en-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5313 | 53.13% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7238 | 72.38% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | - | 0.4043 | 40.43% |
| OATP1B3 inhibitior | + | 0.9206 | 92.06% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9788 | 97.88% |
| P-glycoprotein inhibitior | + | 0.8131 | 81.31% |
| P-glycoprotein substrate | - | 0.6564 | 65.64% |
| CYP3A4 substrate | + | 0.7213 | 72.13% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8495 | 84.95% |
| CYP3A4 inhibition | - | 0.8736 | 87.36% |
| CYP2C9 inhibition | - | 0.8794 | 87.94% |
| CYP2C19 inhibition | - | 0.6316 | 63.16% |
| CYP2D6 inhibition | - | 0.9576 | 95.76% |
| CYP1A2 inhibition | - | 0.9225 | 92.25% |
| CYP2C8 inhibition | - | 0.6984 | 69.84% |
| CYP inhibitory promiscuity | - | 0.6432 | 64.32% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5332 | 53.32% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9647 | 96.47% |
| Skin irritation | + | 0.5431 | 54.31% |
| Skin corrosion | - | 0.9657 | 96.57% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6553 | 65.53% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.5331 | 53.31% |
| skin sensitisation | + | 0.7194 | 71.94% |
| Respiratory toxicity | + | 0.9667 | 96.67% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.8831 | 88.31% |
| Acute Oral Toxicity (c) | III | 0.8130 | 81.30% |
| Estrogen receptor binding | + | 0.9160 | 91.60% |
| Androgen receptor binding | + | 0.7818 | 78.18% |
| Thyroid receptor binding | + | 0.7407 | 74.07% |
| Glucocorticoid receptor binding | + | 0.8728 | 87.28% |
| Aromatase binding | + | 0.6886 | 68.86% |
| PPAR gamma | + | 0.5810 | 58.10% |
| Honey bee toxicity | - | 0.6966 | 69.66% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9937 | 99.37% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.02% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.52% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.37% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.18% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.89% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 94.45% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.45% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.46% | 82.69% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.05% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.48% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.11% | 96.43% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 88.21% | 85.30% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.81% | 93.99% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.91% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.56% | 90.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.31% | 92.62% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 82.30% | 94.78% |
| CHEMBL240 | Q12809 | HERG | 82.22% | 89.76% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.11% | 90.17% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.99% | 93.04% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.90% | 89.05% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.89% | 99.23% |
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 | 73836695 |
| LOTUS | LTS0232921 |
| wikiData | Q105218227 |