(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(E,2S)-5-methylhex-3-en-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
| Internal ID | 79a9b85b-bdc9-43ad-b0a1-866f5de8cb47 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids |
| IUPAC Name | (5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(E,2S)-5-methylhex-3-en-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | CC(C)C=CC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C |
| SMILES (Isomeric) | C[C@@H](/C=C/C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C |
| InChI | InChI=1S/C26H42O/c1-17(2)6-7-18(3)22-10-11-23-21-9-8-19-16-20(27)12-14-25(19,4)24(21)13-15-26(22,23)5/h6-7,17-19,21-24H,8-16H2,1-5H3/b7-6+/t18-,19-,21-,22+,23-,24-,25-,26+/m0/s1 |
| InChI Key | LLZNEPOHLDVAHJ-AWFOGAONSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H42O |
| Molecular Weight | 370.60 g/mol |
| Exact Mass | 370.323565959 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 7.60 |
| Atomic LogP (AlogP) | 7.06 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(E,2S)-5-methylhex-3-en-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/d956ff40-854a-11ee-a6ef-295e75a20839.jpg "2D Structure of (5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(E,2S)-5-methylhex-3-en-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6371 | 63.71% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4957 | 49.57% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8721 | 87.21% |
| OATP1B3 inhibitior | + | 0.9663 | 96.63% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.8103 | 81.03% |
| P-glycoprotein inhibitior | + | 0.6115 | 61.15% |
| P-glycoprotein substrate | - | 0.7114 | 71.14% |
| CYP3A4 substrate | + | 0.6892 | 68.92% |
| CYP2C9 substrate | - | 0.8153 | 81.53% |
| CYP2D6 substrate | - | 0.8032 | 80.32% |
| CYP3A4 inhibition | - | 0.8997 | 89.97% |
| CYP2C9 inhibition | - | 0.8862 | 88.62% |
| CYP2C19 inhibition | - | 0.6800 | 68.00% |
| CYP2D6 inhibition | - | 0.9710 | 97.10% |
| CYP1A2 inhibition | - | 0.8553 | 85.53% |
| CYP2C8 inhibition | - | 0.8563 | 85.63% |
| CYP inhibitory promiscuity | - | 0.8723 | 87.23% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5427 | 54.27% |
| Eye corrosion | - | 0.9658 | 96.58% |
| Eye irritation | - | 0.9475 | 94.75% |
| Skin irritation | + | 0.6919 | 69.19% |
| Skin corrosion | - | 0.9670 | 96.70% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4549 | 45.49% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.6891 | 68.91% |
| skin sensitisation | + | 0.8839 | 88.39% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.8649 | 86.49% |
| Acute Oral Toxicity (c) | III | 0.6797 | 67.97% |
| Estrogen receptor binding | + | 0.8751 | 87.51% |
| Androgen receptor binding | + | 0.7953 | 79.53% |
| Thyroid receptor binding | + | 0.7389 | 73.89% |
| Glucocorticoid receptor binding | + | 0.7734 | 77.34% |
| Aromatase binding | - | 0.5105 | 51.05% |
| PPAR gamma | - | 0.4851 | 48.51% |
| Honey bee toxicity | - | 0.7218 | 72.18% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9878 | 98.78% |
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 |
|---|---|---|---|---|
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 92.58% | 85.30% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.36% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.12% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.03% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.57% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.92% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.86% | 100.00% |
| CHEMBL204 | P00734 | Thrombin | 89.14% | 96.01% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.81% | 96.43% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 88.61% | 85.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.43% | 90.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.01% | 97.25% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.87% | 95.89% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 86.63% | 97.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.19% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.34% | 82.69% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.97% | 96.38% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 83.73% | 88.81% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 83.52% | 80.96% |
| CHEMBL236 | P41143 | Delta opioid receptor | 82.80% | 99.35% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.70% | 97.14% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.58% | 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 | 163014990 |
| LOTUS | LTS0166979 |
| wikiData | Q105153806 |