10,13-dimethyl-17-[5-(2-methylcyclopropyl)hexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | d6e4a1c4-4f29-4c8d-a870-3b7de1d48d2a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | 10,13-dimethyl-17-[5-(2-methylcyclopropyl)hexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CC1CC1C(C)CCC(C)C2CCC3C2(CCC4C3CCC5C4(CCC(C5)O)C)C |
| SMILES (Isomeric) | CC1CC1C(C)CCC(C)C2CCC3C2(CCC4C3CCC5C4(CCC(C5)O)C)C |
| InChI | InChI=1S/C29H50O/c1-18(24-16-20(24)3)6-7-19(2)25-10-11-26-23-9-8-21-17-22(30)12-14-28(21,4)27(23)13-15-29(25,26)5/h18-27,30H,6-17H2,1-5H3 |
| InChI Key | DSCWSZBNGFQSCJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H50O |
| Molecular Weight | 414.70 g/mol |
| Exact Mass | 414.386166214 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 9.70 |
| Atomic LogP (AlogP) | 7.71 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 10,13-dimethyl-17-[5-(2-methylcyclopropyl)hexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/0bb73890-8277-11ee-8904-0bd5bb9b77a3.jpg "2D Structure of 10,13-dimethyl-17-[5-(2-methylcyclopropyl)hexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9964 | 99.64% |
| Caco-2 | + | 0.4900 | 49.00% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.5647 | 56.47% |
| OATP2B1 inhibitior | - | 0.5786 | 57.86% |
| OATP1B1 inhibitior | - | 0.3193 | 31.93% |
| OATP1B3 inhibitior | + | 0.9512 | 95.12% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.6535 | 65.35% |
| P-glycoprotein inhibitior | - | 0.6088 | 60.88% |
| P-glycoprotein substrate | + | 0.5196 | 51.96% |
| CYP3A4 substrate | + | 0.7279 | 72.79% |
| CYP2C9 substrate | - | 0.6165 | 61.65% |
| CYP2D6 substrate | + | 0.3527 | 35.27% |
| CYP3A4 inhibition | - | 0.8165 | 81.65% |
| CYP2C9 inhibition | - | 0.5647 | 56.47% |
| CYP2C19 inhibition | - | 0.7644 | 76.44% |
| CYP2D6 inhibition | - | 0.9617 | 96.17% |
| CYP1A2 inhibition | - | 0.5547 | 55.47% |
| CYP2C8 inhibition | - | 0.8284 | 82.84% |
| CYP inhibitory promiscuity | - | 0.8286 | 82.86% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6260 | 62.60% |
| Eye corrosion | - | 0.9789 | 97.89% |
| Eye irritation | - | 0.8737 | 87.37% |
| Skin irritation | + | 0.6345 | 63.45% |
| Skin corrosion | - | 0.8724 | 87.24% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5810 | 58.10% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.6068 | 60.68% |
| skin sensitisation | + | 0.5212 | 52.12% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.8559 | 85.59% |
| Acute Oral Toxicity (c) | III | 0.7784 | 77.84% |
| Estrogen receptor binding | + | 0.7329 | 73.29% |
| Androgen receptor binding | + | 0.7935 | 79.35% |
| Thyroid receptor binding | + | 0.6190 | 61.90% |
| Glucocorticoid receptor binding | + | 0.7657 | 76.57% |
| Aromatase binding | + | 0.5241 | 52.41% |
| PPAR gamma | - | 0.5584 | 55.84% |
| Honey bee toxicity | - | 0.7004 | 70.04% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9450 | 94.50% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.54% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.82% | 97.25% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 92.95% | 98.10% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.08% | 90.17% |
| CHEMBL1871 | P10275 | Androgen Receptor | 91.79% | 96.43% |
| CHEMBL238 | Q01959 | Dopamine transporter | 91.77% | 95.88% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 90.57% | 89.05% |
| CHEMBL233 | P35372 | Mu opioid receptor | 90.07% | 97.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.54% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.54% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.44% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.31% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.13% | 82.69% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 86.24% | 98.05% |
| CHEMBL4482 | O96013 | Serine/threonine-protein kinase PAK 4 | 85.61% | 95.42% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 85.46% | 95.58% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 85.33% | 85.31% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.56% | 90.71% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.46% | 95.93% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.97% | 96.61% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 82.55% | 96.03% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.48% | 96.47% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.12% | 93.18% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.86% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.76% | 100.00% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 80.01% | 98.46% |
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 | 74051642 |
| LOTUS | LTS0215002 |
| wikiData | Q104987789 |