10,13-Dimethyl-17-(5-propan-2-ylhept-5-en-2-yl)-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
| Internal ID | f3ad3c58-a52b-4503-96fd-df4385290fbc |
| 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)-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one |
| SMILES (Canonical) | CC=C(CCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC=C4)C)C)C(C)C |
| SMILES (Isomeric) | CC=C(CCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC=C4)C)C)C(C)C |
| InChI | InChI=1S/C29H44O/c1-7-21(19(2)3)12-11-20(4)23-13-14-24-27-25(15-17-29(23,24)6)28(5)16-9-8-10-22(28)18-26(27)30/h7-8,10,18-20,23-25,27H,9,11-17H2,1-6H3 |
| InChI Key | KRYJYWWCGAVDMO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H44O |
| Molecular Weight | 408.70 g/mol |
| Exact Mass | 408.339216023 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 9.00 |
| Atomic LogP (AlogP) | 7.93 |
| H-Bond Acceptor | 1 |
| 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)-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/692795b0-8690-11ee-8909-d3aa96161b5e.jpg "2D Structure of 10,13-Dimethyl-17-(5-propan-2-ylhept-5-en-2-yl)-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6043 | 60.43% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5251 | 52.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7943 | 79.43% |
| OATP1B3 inhibitior | + | 0.9332 | 93.32% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9706 | 97.06% |
| P-glycoprotein inhibitior | + | 0.8534 | 85.34% |
| P-glycoprotein substrate | - | 0.6029 | 60.29% |
| CYP3A4 substrate | + | 0.6989 | 69.89% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8843 | 88.43% |
| CYP3A4 inhibition | - | 0.9161 | 91.61% |
| CYP2C9 inhibition | - | 0.7821 | 78.21% |
| CYP2C19 inhibition | - | 0.6310 | 63.10% |
| CYP2D6 inhibition | - | 0.9491 | 94.91% |
| CYP1A2 inhibition | - | 0.8156 | 81.56% |
| CYP2C8 inhibition | - | 0.6917 | 69.17% |
| CYP inhibitory promiscuity | + | 0.5430 | 54.30% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5104 | 51.04% |
| Eye corrosion | - | 0.9826 | 98.26% |
| Eye irritation | - | 0.9652 | 96.52% |
| Skin irritation | + | 0.5195 | 51.95% |
| Skin corrosion | - | 0.9721 | 97.21% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6644 | 66.44% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5238 | 52.38% |
| skin sensitisation | + | 0.8101 | 81.01% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6016 | 60.16% |
| Acute Oral Toxicity (c) | III | 0.7032 | 70.32% |
| Estrogen receptor binding | + | 0.9257 | 92.57% |
| Androgen receptor binding | + | 0.8140 | 81.40% |
| Thyroid receptor binding | + | 0.7667 | 76.67% |
| Glucocorticoid receptor binding | + | 0.8799 | 87.99% |
| Aromatase binding | + | 0.6268 | 62.68% |
| PPAR gamma | + | 0.6304 | 63.04% |
| Honey bee toxicity | - | 0.7693 | 76.93% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5234 | 52.34% |
| Fish aquatic toxicity | + | 0.9968 | 99.68% |
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 | 98.37% | 97.25% |
| CHEMBL240 | Q12809 | HERG | 97.43% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.38% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.14% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.08% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.41% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.76% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.47% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.86% | 97.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.91% | 89.63% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.04% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.09% | 95.89% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 85.95% | 90.24% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.92% | 82.69% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 85.05% | 85.30% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.47% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.36% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.62% | 96.43% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.21% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.71% | 89.00% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 80.53% | 92.12% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.24% | 92.62% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.02% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162957248 |
| LOTUS | LTS0180837 |
| wikiData | Q105145288 |