10,13-Dimethyl-17-(5-propan-2-ylhept-5-en-2-yl)-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
| Internal ID | 2966e671-7206-4833-bde2-e9cb6f388bb9 |
| 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)-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | CC=C(CCC(C)C1CCC2=C3C=CC4=CC(=O)CCC4(C3CCC12C)C)C(C)C |
| SMILES (Isomeric) | CC=C(CCC(C)C1CCC2=C3C=CC4=CC(=O)CCC4(C3CCC12C)C)C(C)C |
| InChI | InChI=1S/C29H42O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10-11,18-20,25,27H,8-9,12-17H2,1-6H3 |
| InChI Key | GATMSTNVKBBVAI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H42O |
| Molecular Weight | 406.60 g/mol |
| Exact Mass | 406.323565959 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 7.60 |
| Atomic LogP (AlogP) | 7.99 |
| 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)-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/76897020-84a4-11ee-8886-e14b13997750.jpg "2D Structure of 10,13-Dimethyl-17-(5-propan-2-ylhept-5-en-2-yl)-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6497 | 64.97% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5591 | 55.91% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7501 | 75.01% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9770 | 97.70% |
| P-glycoprotein inhibitior | + | 0.8146 | 81.46% |
| P-glycoprotein substrate | - | 0.6620 | 66.20% |
| CYP3A4 substrate | + | 0.6340 | 63.40% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8843 | 88.43% |
| CYP3A4 inhibition | - | 0.8867 | 88.67% |
| CYP2C9 inhibition | - | 0.8897 | 88.97% |
| CYP2C19 inhibition | - | 0.7062 | 70.62% |
| CYP2D6 inhibition | - | 0.9594 | 95.94% |
| CYP1A2 inhibition | - | 0.8927 | 89.27% |
| CYP2C8 inhibition | - | 0.7061 | 70.61% |
| CYP inhibitory promiscuity | - | 0.6104 | 61.04% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5158 | 51.58% |
| Eye corrosion | - | 0.9850 | 98.50% |
| Eye irritation | - | 0.9703 | 97.03% |
| Skin irritation | + | 0.6133 | 61.33% |
| Skin corrosion | - | 0.9711 | 97.11% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7493 | 74.93% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5579 | 55.79% |
| skin sensitisation | + | 0.8120 | 81.20% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7562 | 75.62% |
| Acute Oral Toxicity (c) | III | 0.7698 | 76.98% |
| Estrogen receptor binding | + | 0.8900 | 89.00% |
| Androgen receptor binding | + | 0.7995 | 79.95% |
| Thyroid receptor binding | + | 0.7838 | 78.38% |
| Glucocorticoid receptor binding | + | 0.8623 | 86.23% |
| Aromatase binding | - | 0.5081 | 50.81% |
| PPAR gamma | + | 0.6460 | 64.60% |
| Honey bee toxicity | - | 0.8223 | 82.23% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9926 | 99.26% |
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 | 98.82% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.95% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.59% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.10% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.78% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.33% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.22% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.91% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.77% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.37% | 92.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.92% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.31% | 82.69% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 83.73% | 92.51% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.17% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.10% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.83% | 99.23% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.73% | 85.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.01% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74052243 |
| LOTUS | LTS0067143 |
| wikiData | Q105005638 |