(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(E,2S)-6-methylhept-3-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
| Internal ID | ea3f07a2-9905-4b29-912b-44807004b629 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | (8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(E,2S)-6-methylhept-3-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H40O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h6,8,13,15,17-19,22-25H,7,9-12,14,16H2,1-5H3/b8-6+/t19-,22-,23+,24-,25-,26+,27+/m0/s1 |
| InChI Key | AJWONNNXQUONDT-TXUYKDKASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H40O |
| Molecular Weight | 380.60 g/mol |
| Exact Mass | 380.307915895 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 7.90 |
| Atomic LogP (AlogP) | 7.15 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(E,2S)-6-methylhept-3-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/8390e6b0-87ae-11ee-982e-ff510d4ce6c3.jpg "2D Structure of (8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(E,2S)-6-methylhept-3-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5646 | 56.46% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5251 | 52.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8281 | 82.81% |
| OATP1B3 inhibitior | + | 0.9332 | 93.32% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9606 | 96.06% |
| P-glycoprotein inhibitior | + | 0.8057 | 80.57% |
| P-glycoprotein substrate | - | 0.7426 | 74.26% |
| CYP3A4 substrate | + | 0.7476 | 74.76% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8854 | 88.54% |
| 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 | - | 0.6070 | 60.70% |
| 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 | - | 0.9788 | 97.88% |
| Skin irritation | + | 0.5195 | 51.95% |
| Skin corrosion | - | 0.9721 | 97.21% |
| Ames mutagenesis | - | 0.7982 | 79.82% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4089 | 40.89% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.6480 | 64.80% |
| skin sensitisation | + | 0.8101 | 81.01% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.9254 | 92.54% |
| Acute Oral Toxicity (c) | III | 0.7032 | 70.32% |
| Estrogen receptor binding | + | 0.9211 | 92.11% |
| Androgen receptor binding | + | 0.8827 | 88.27% |
| Thyroid receptor binding | + | 0.7692 | 76.92% |
| Glucocorticoid receptor binding | + | 0.8262 | 82.62% |
| Aromatase binding | + | 0.5746 | 57.46% |
| PPAR gamma | + | 0.5928 | 59.28% |
| Honey bee toxicity | - | 0.7791 | 77.91% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.52% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.84% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 95.42% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.73% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.22% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.01% | 91.11% |
| CHEMBL1871 | P10275 | Androgen Receptor | 91.99% | 96.43% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.59% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.24% | 96.38% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.17% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.14% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.20% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.16% | 90.71% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.09% | 89.63% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.14% | 82.69% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.82% | 91.49% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.63% | 95.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.58% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.80% | 90.17% |
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 | 162893491 |
| LOTUS | LTS0065916 |
| wikiData | Q104913428 |