10,13-dimethyl-17-[4-(2-methyl-1-propan-2-ylcyclopropyl)butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | 716956aa-11ee-41cc-a19b-9f4e47260ba4 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > C24-propyl sterols and derivatives |
| IUPAC Name | 10,13-dimethyl-17-[4-(2-methyl-1-propan-2-ylcyclopropyl)butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H50O/c1-19(2)30(18-21(30)4)16-11-20(3)25-9-10-26-24-8-7-22-17-23(31)12-14-28(22,5)27(24)13-15-29(25,26)6/h7,19-21,23-27,31H,8-18H2,1-6H3 |
| InChI Key | SBYOCAVAULFQMS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O |
| Molecular Weight | 426.70 g/mol |
| Exact Mass | 426.386166214 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 9.20 |
| Atomic LogP (AlogP) | 8.02 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 10,13-dimethyl-17-[4-(2-methyl-1-propan-2-ylcyclopropyl)butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/b0c969b0-8151-11ee-9bf5-11ddacb8faf7.jpg "2D Structure of 10,13-dimethyl-17-[4-(2-methyl-1-propan-2-ylcyclopropyl)butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5162 | 51.62% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.4831 | 48.31% |
| OATP2B1 inhibitior | - | 0.5830 | 58.30% |
| OATP1B1 inhibitior | + | 0.9332 | 93.32% |
| OATP1B3 inhibitior | + | 0.9513 | 95.13% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7540 | 75.40% |
| P-glycoprotein inhibitior | - | 0.5437 | 54.37% |
| P-glycoprotein substrate | + | 0.8083 | 80.83% |
| CYP3A4 substrate | + | 0.7378 | 73.78% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.8643 | 86.43% |
| CYP2C9 inhibition | - | 0.8737 | 87.37% |
| CYP2C19 inhibition | - | 0.8800 | 88.00% |
| CYP2D6 inhibition | - | 0.9463 | 94.63% |
| CYP1A2 inhibition | - | 0.8969 | 89.69% |
| CYP2C8 inhibition | + | 0.4513 | 45.13% |
| CYP inhibitory promiscuity | - | 0.6403 | 64.03% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5862 | 58.62% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9492 | 94.92% |
| Skin irritation | + | 0.5482 | 54.82% |
| Skin corrosion | - | 0.9503 | 95.03% |
| Ames mutagenesis | - | 0.9000 | 90.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3992 | 39.92% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5352 | 53.52% |
| skin sensitisation | + | 0.6235 | 62.35% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.8522 | 85.22% |
| Acute Oral Toxicity (c) | I | 0.4764 | 47.64% |
| Estrogen receptor binding | + | 0.8583 | 85.83% |
| Androgen receptor binding | + | 0.7877 | 78.77% |
| Thyroid receptor binding | + | 0.6742 | 67.42% |
| Glucocorticoid receptor binding | + | 0.8293 | 82.93% |
| Aromatase binding | + | 0.5697 | 56.97% |
| PPAR gamma | + | 0.5284 | 52.84% |
| Honey bee toxicity | - | 0.7717 | 77.17% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9871 | 98.71% |
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 | 98.32% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.40% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.39% | 95.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.65% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.26% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.07% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 91.33% | 89.05% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.23% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.93% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.86% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.45% | 90.71% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.20% | 96.43% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.82% | 93.56% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.91% | 98.10% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.77% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.62% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.90% | 95.89% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.06% | 92.78% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14213685 |
| LOTUS | LTS0040413 |
| wikiData | Q105249789 |