(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-one
| Internal ID | 0510d0e7-4567-4d72-9862-78588e874e33 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-one |
| SMILES (Canonical) | CCC(CCC(C)C1CCC2C1(CCC3C2CCC4=CC=CC(=O)C34C)C)C(C)C |
| SMILES (Isomeric) | CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC=CC(=O)[C@]34C)C)C(C)C |
| InChI | InChI=1S/C29H46O/c1-7-21(19(2)3)12-11-20(4)24-15-16-25-23-14-13-22-9-8-10-27(30)29(22,6)26(23)17-18-28(24,25)5/h8-10,19-21,23-26H,7,11-18H2,1-6H3/t20-,21-,23+,24-,25+,26+,28-,29+/m1/s1 |
| InChI Key | RLLXSYQFCBPAMA-SQONKTMISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H46O |
| Molecular Weight | 410.70 g/mol |
| Exact Mass | 410.354866087 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 9.50 |
| Atomic LogP (AlogP) | 8.01 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-one](https://plantaedb.com/storage/docs/compounds/2023/07/405dde00-24bf-11ee-a01c-a1c3473527fd.jpg "2D Structure of (8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6030 | 60.30% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4623 | 46.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8935 | 89.35% |
| OATP1B3 inhibitior | + | 0.9843 | 98.43% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.8740 | 87.40% |
| P-glycoprotein inhibitior | + | 0.7653 | 76.53% |
| P-glycoprotein substrate | - | 0.5499 | 54.99% |
| CYP3A4 substrate | + | 0.7110 | 71.10% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8854 | 88.54% |
| CYP3A4 inhibition | - | 0.9060 | 90.60% |
| CYP2C9 inhibition | - | 0.7711 | 77.11% |
| CYP2C19 inhibition | - | 0.6079 | 60.79% |
| CYP2D6 inhibition | - | 0.9272 | 92.72% |
| CYP1A2 inhibition | - | 0.8018 | 80.18% |
| CYP2C8 inhibition | - | 0.7473 | 74.73% |
| CYP inhibitory promiscuity | + | 0.6809 | 68.09% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5153 | 51.53% |
| Eye corrosion | - | 0.9807 | 98.07% |
| Eye irritation | - | 0.9700 | 97.00% |
| Skin irritation | - | 0.5207 | 52.07% |
| Skin corrosion | - | 0.9747 | 97.47% |
| Ames mutagenesis | - | 0.7854 | 78.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3761 | 37.61% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5794 | 57.94% |
| skin sensitisation | + | 0.7881 | 78.81% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.9354 | 93.54% |
| Acute Oral Toxicity (c) | III | 0.6425 | 64.25% |
| Estrogen receptor binding | + | 0.8662 | 86.62% |
| Androgen receptor binding | + | 0.8093 | 80.93% |
| Thyroid receptor binding | + | 0.7034 | 70.34% |
| Glucocorticoid receptor binding | + | 0.7740 | 77.40% |
| Aromatase binding | + | 0.5282 | 52.82% |
| PPAR gamma | + | 0.6123 | 61.23% |
| Honey bee toxicity | - | 0.7296 | 72.96% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 97.87% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.63% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.86% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.65% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.61% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.05% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.32% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.48% | 97.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.54% | 89.05% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.22% | 95.93% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.00% | 93.99% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.72% | 98.59% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.19% | 85.30% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.32% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.26% | 82.69% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.83% | 96.43% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.78% | 86.33% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.77% | 93.40% |
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compound!
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