3-Hydroxy-10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
| Internal ID | 57f5cb42-15fa-4a7e-8ee1-96424529c78c |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | 3-hydroxy-10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one |
| SMILES (Canonical) | CC(C)CC=CC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)O)C)C |
| SMILES (Isomeric) | CC(C)CC=CC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)O)C)C |
| InChI | InChI=1S/C27H42O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h6,8,16-18,20-23,25,28H,7,9-15H2,1-5H3 |
| InChI Key | OEUNIWGBYMEXOA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H42O2 |
| Molecular Weight | 398.60 g/mol |
| Exact Mass | 398.318480578 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 6.34 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 3-Hydroxy-10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/dd49b340-85f0-11ee-9ff2-15c347a71431.jpg "2D Structure of 3-Hydroxy-10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5377 | 53.77% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7292 | 72.92% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8042 | 80.42% |
| OATP1B3 inhibitior | + | 0.9555 | 95.55% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.8902 | 89.02% |
| P-glycoprotein inhibitior | + | 0.6913 | 69.13% |
| P-glycoprotein substrate | - | 0.5207 | 52.07% |
| CYP3A4 substrate | + | 0.7135 | 71.35% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.8843 | 88.43% |
| CYP3A4 inhibition | - | 0.8603 | 86.03% |
| CYP2C9 inhibition | - | 0.9359 | 93.59% |
| CYP2C19 inhibition | - | 0.9042 | 90.42% |
| CYP2D6 inhibition | - | 0.9583 | 95.83% |
| CYP1A2 inhibition | - | 0.9516 | 95.16% |
| CYP2C8 inhibition | - | 0.6823 | 68.23% |
| CYP inhibitory promiscuity | - | 0.7919 | 79.19% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5526 | 55.26% |
| Eye corrosion | - | 0.9937 | 99.37% |
| Eye irritation | - | 0.9585 | 95.85% |
| Skin irritation | + | 0.5950 | 59.50% |
| Skin corrosion | - | 0.9690 | 96.90% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4939 | 49.39% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5026 | 50.26% |
| skin sensitisation | + | 0.5871 | 58.71% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.7931 | 79.31% |
| Acute Oral Toxicity (c) | III | 0.4950 | 49.50% |
| Estrogen receptor binding | + | 0.8832 | 88.32% |
| Androgen receptor binding | + | 0.8414 | 84.14% |
| Thyroid receptor binding | + | 0.6572 | 65.72% |
| Glucocorticoid receptor binding | + | 0.8140 | 81.40% |
| Aromatase binding | - | 0.5401 | 54.01% |
| PPAR gamma | + | 0.5549 | 55.49% |
| Honey bee toxicity | - | 0.7976 | 79.76% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9882 | 98.82% |
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 |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 98.38% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.55% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.90% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.36% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.47% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.76% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.27% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.87% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.01% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.16% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.91% | 95.89% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.20% | 89.34% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.10% | 82.69% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 83.16% | 85.31% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.32% | 95.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.24% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.60% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 4100117 |
| LOTUS | LTS0176164 |
| wikiData | Q105190570 |