10,13-dimethyl-17-[1-(2-methyl-3-propan-2-ylcycloprop-2-en-1-yl)propan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | ba554fec-7965-4d07-8a12-178cc373ae7b |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Gorgostanes and derivatives |
| IUPAC Name | 10,13-dimethyl-17-[1-(2-methyl-3-propan-2-ylcycloprop-2-en-1-yl)propan-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/C29H46O/c1-17(2)27-19(4)23(27)15-18(3)24-9-10-25-22-8-7-20-16-21(30)11-13-28(20,5)26(22)12-14-29(24,25)6/h7,17-18,21-26,30H,8-16H2,1-6H3 |
| InChI Key | HBUXJBGKOKXRBP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H46O |
| Molecular Weight | 410.70 g/mol |
| Exact Mass | 410.354866087 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 7.40 |
| Atomic LogP (AlogP) | 7.55 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 10,13-dimethyl-17-[1-(2-methyl-3-propan-2-ylcycloprop-2-en-1-yl)propan-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/2023/11/1af49e60-86f2-11ee-a443-53eb7b16d2c7.jpg "2D Structure of 10,13-dimethyl-17-[1-(2-methyl-3-propan-2-ylcycloprop-2-en-1-yl)propan-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 | + | 0.6055 | 60.55% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.4831 | 48.31% |
| OATP2B1 inhibitior | - | 0.5885 | 58.85% |
| OATP1B1 inhibitior | + | 0.9321 | 93.21% |
| OATP1B3 inhibitior | + | 0.9513 | 95.13% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7968 | 79.68% |
| P-glycoprotein inhibitior | - | 0.5173 | 51.73% |
| P-glycoprotein substrate | + | 0.7722 | 77.22% |
| CYP3A4 substrate | + | 0.7196 | 71.96% |
| 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 | + | 0.4705 | 47.05% |
| CYP inhibitory promiscuity | - | 0.6403 | 64.03% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5862 | 58.62% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9533 | 95.33% |
| Skin irritation | + | 0.5482 | 54.82% |
| Skin corrosion | - | 0.9503 | 95.03% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3991 | 39.91% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5635 | 56.35% |
| skin sensitisation | + | 0.6235 | 62.35% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.8574 | 85.74% |
| Acute Oral Toxicity (c) | I | 0.4764 | 47.64% |
| Estrogen receptor binding | + | 0.8549 | 85.49% |
| Androgen receptor binding | + | 0.8046 | 80.46% |
| Thyroid receptor binding | + | 0.6789 | 67.89% |
| Glucocorticoid receptor binding | + | 0.7993 | 79.93% |
| Aromatase binding | - | 0.4928 | 49.28% |
| PPAR gamma | + | 0.5726 | 57.26% |
| Honey bee toxicity | - | 0.7848 | 78.48% |
| Biodegradation | - | 0.7750 | 77.50% |
| 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 | 97.32% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.62% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.48% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.68% | 95.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.85% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.77% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.14% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.56% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.84% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.20% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.34% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.20% | 93.56% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 83.66% | 90.24% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 82.81% | 95.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.45% | 90.71% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.94% | 96.43% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.14% | 89.05% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.87% | 90.08% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.82% | 93.99% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.41% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 13887034 |
| LOTUS | LTS0169488 |
| wikiData | Q105025502 |