10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
| Internal ID | 2b610780-adda-4829-9045-a7d659b5c70a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | 10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H40O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h6,8,15,17-18,20-23H,7,9-14,16H2,1-5H3 |
| InChI Key | NVIPKLFDPZDMAG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H40O2 |
| Molecular Weight | 396.60 g/mol |
| Exact Mass | 396.302830514 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 6.55 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/6ce969a0-86e1-11ee-abf8-1531bd75f41c.jpg "2D Structure of 10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5857 | 58.57% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7238 | 72.38% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | - | 0.3582 | 35.82% |
| OATP1B3 inhibitior | + | 0.9206 | 92.06% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9540 | 95.40% |
| P-glycoprotein inhibitior | + | 0.8319 | 83.19% |
| P-glycoprotein substrate | - | 0.6844 | 68.44% |
| CYP3A4 substrate | + | 0.7239 | 72.39% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8671 | 86.71% |
| CYP3A4 inhibition | - | 0.8736 | 87.36% |
| CYP2C9 inhibition | - | 0.8794 | 87.94% |
| CYP2C19 inhibition | - | 0.6316 | 63.16% |
| CYP2D6 inhibition | - | 0.9576 | 95.76% |
| CYP1A2 inhibition | - | 0.9225 | 92.25% |
| CYP2C8 inhibition | - | 0.6291 | 62.91% |
| CYP inhibitory promiscuity | - | 0.6432 | 64.32% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5332 | 53.32% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9731 | 97.31% |
| Skin irritation | + | 0.5431 | 54.31% |
| Skin corrosion | - | 0.9657 | 96.57% |
| Ames mutagenesis | - | 0.8244 | 82.44% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8106 | 81.06% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.5408 | 54.08% |
| skin sensitisation | + | 0.7194 | 71.94% |
| Respiratory toxicity | + | 0.9333 | 93.33% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.8853 | 88.53% |
| Acute Oral Toxicity (c) | III | 0.8130 | 81.30% |
| Estrogen receptor binding | + | 0.8958 | 89.58% |
| Androgen receptor binding | + | 0.7994 | 79.94% |
| Thyroid receptor binding | + | 0.7146 | 71.46% |
| Glucocorticoid receptor binding | + | 0.8404 | 84.04% |
| Aromatase binding | + | 0.5228 | 52.28% |
| PPAR gamma | + | 0.5997 | 59.97% |
| Honey bee toxicity | - | 0.6831 | 68.31% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9937 | 99.37% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.70% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.90% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.33% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.72% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.50% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.65% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.75% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.53% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.39% | 82.69% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.94% | 96.43% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.72% | 95.89% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 87.28% | 97.05% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 85.13% | 85.30% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 84.88% | 98.10% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 82.17% | 99.18% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 82.16% | 85.31% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.85% | 95.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.43% | 85.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.35% | 90.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.13% | 97.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.36% | 100.00% |
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 | 73069828 |
| LOTUS | LTS0112225 |
| wikiData | Q105186252 |