2,5,6,11-tetrahydroxy-10,13-dimethyl-17-[1-[2-(3-methylbutan-2-yl)cyclopropyl]ethyl]-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-1-one
| Internal ID | 7c73f53b-7970-4e0b-8080-23270d54613b |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids |
| IUPAC Name | 2,5,6,11-tetrahydroxy-10,13-dimethyl-17-[1-[2-(3-methylbutan-2-yl)cyclopropyl]ethyl]-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H46O5/c1-14(2)15(3)17-11-18(17)16(4)20-7-8-21-19-12-24(32)29(34)10-9-22(30)26(33)28(29,6)25(19)23(31)13-27(20,21)5/h9-10,14-25,30-32,34H,7-8,11-13H2,1-6H3 |
| InChI Key | VLHHDCPLZKAFIF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H46O5 |
| Molecular Weight | 474.70 g/mol |
| Exact Mass | 474.33452456 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 3.58 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 2,5,6,11-tetrahydroxy-10,13-dimethyl-17-[1-[2-(3-methylbutan-2-yl)cyclopropyl]ethyl]-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/154128b0-85ca-11ee-b35d-7185c8b85762.jpg "2D Structure of 2,5,6,11-tetrahydroxy-10,13-dimethyl-17-[1-[2-(3-methylbutan-2-yl)cyclopropyl]ethyl]-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9904 | 99.04% |
| Caco-2 | - | 0.7518 | 75.18% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7617 | 76.17% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8775 | 87.75% |
| OATP1B3 inhibitior | + | 0.9245 | 92.45% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7571 | 75.71% |
| BSEP inhibitior | - | 0.5581 | 55.81% |
| P-glycoprotein inhibitior | - | 0.5873 | 58.73% |
| P-glycoprotein substrate | + | 0.5440 | 54.40% |
| CYP3A4 substrate | + | 0.7144 | 71.44% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8246 | 82.46% |
| CYP3A4 inhibition | - | 0.7593 | 75.93% |
| CYP2C9 inhibition | - | 0.8072 | 80.72% |
| CYP2C19 inhibition | - | 0.7345 | 73.45% |
| CYP2D6 inhibition | - | 0.9642 | 96.42% |
| CYP1A2 inhibition | - | 0.6471 | 64.71% |
| CYP2C8 inhibition | - | 0.6670 | 66.70% |
| CYP inhibitory promiscuity | - | 0.9593 | 95.93% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6124 | 61.24% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.9589 | 95.89% |
| Skin irritation | + | 0.6156 | 61.56% |
| Skin corrosion | - | 0.9289 | 92.89% |
| Ames mutagenesis | - | 0.7114 | 71.14% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4652 | 46.52% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5786 | 57.86% |
| skin sensitisation | - | 0.7207 | 72.07% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.5794 | 57.94% |
| Acute Oral Toxicity (c) | I | 0.4301 | 43.01% |
| Estrogen receptor binding | + | 0.8001 | 80.01% |
| Androgen receptor binding | + | 0.7640 | 76.40% |
| Thyroid receptor binding | + | 0.6034 | 60.34% |
| Glucocorticoid receptor binding | + | 0.6052 | 60.52% |
| Aromatase binding | + | 0.6101 | 61.01% |
| PPAR gamma | + | 0.5218 | 52.18% |
| Honey bee toxicity | - | 0.7698 | 76.98% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9878 | 98.78% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.31% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.92% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.65% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.92% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.49% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.85% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.06% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.15% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.74% | 96.77% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.64% | 96.43% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.23% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.06% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.18% | 95.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.76% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.77% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.52% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.52% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.11% | 90.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.00% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.40% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74337977 |
| LOTUS | LTS0017899 |
| wikiData | Q104199564 |