(1S,3R,8S,9S,10R,11R,13S,14S,17R)-13-(hydroxymethyl)-10-methyl-17-[(1R)-1-[(1S,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3,11-triol
| Internal ID | 019bea17-f832-4c0e-89ff-719949ed19f8 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Gorgostanes and derivatives |
| IUPAC Name | (1S,3R,8S,9S,10R,11R,13S,14S,17R)-13-(hydroxymethyl)-10-methyl-17-[(1R)-1-[(1S,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3,11-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H50O4/c1-16(2)18(4)28(5)13-24(28)17(3)22-9-10-23-21-8-7-19-11-20(32)12-26(34)29(19,6)27(21)25(33)14-30(22,23)15-31/h7,16-18,20-27,31-34H,8-15H2,1-6H3/t17-,18+,20+,21-,22+,23-,24-,25+,26-,27+,28+,29+,30-/m0/s1 |
| InChI Key | HHTCBMYCYFBNGN-OVOLJOFFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O4 |
| Molecular Weight | 474.70 g/mol |
| Exact Mass | 474.37091007 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 4.79 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (1S,3R,8S,9S,10R,11R,13S,14S,17R)-13-(hydroxymethyl)-10-methyl-17-[(1R)-1-[(1S,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3,11-triol](https://plantaedb.com/storage/docs/compounds/2023/11/ae2c96f0-86e9-11ee-9f91-edd6279dca42.jpg "2D Structure of (1S,3R,8S,9S,10R,11R,13S,14S,17R)-13-(hydroxymethyl)-10-methyl-17-[(1R)-1-[(1S,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3,11-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9884 | 98.84% |
| Caco-2 | - | 0.6719 | 67.19% |
| Blood Brain Barrier | + | 0.7135 | 71.35% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5911 | 59.11% |
| OATP2B1 inhibitior | - | 0.5846 | 58.46% |
| OATP1B1 inhibitior | + | 0.8663 | 86.63% |
| OATP1B3 inhibitior | + | 0.9037 | 90.37% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6309 | 63.09% |
| BSEP inhibitior | - | 0.4498 | 44.98% |
| P-glycoprotein inhibitior | - | 0.5887 | 58.87% |
| P-glycoprotein substrate | + | 0.6894 | 68.94% |
| CYP3A4 substrate | + | 0.6753 | 67.53% |
| CYP2C9 substrate | - | 0.6284 | 62.84% |
| CYP2D6 substrate | - | 0.7222 | 72.22% |
| CYP3A4 inhibition | - | 0.8898 | 88.98% |
| CYP2C9 inhibition | - | 0.8053 | 80.53% |
| CYP2C19 inhibition | - | 0.9010 | 90.10% |
| CYP2D6 inhibition | - | 0.9328 | 93.28% |
| CYP1A2 inhibition | - | 0.8953 | 89.53% |
| CYP2C8 inhibition | + | 0.5376 | 53.76% |
| CYP inhibitory promiscuity | - | 0.7225 | 72.25% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6961 | 69.61% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.9523 | 95.23% |
| Skin irritation | - | 0.5529 | 55.29% |
| Skin corrosion | - | 0.9516 | 95.16% |
| Ames mutagenesis | - | 0.6798 | 67.98% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3727 | 37.27% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8332 | 83.32% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6290 | 62.90% |
| Acute Oral Toxicity (c) | III | 0.5858 | 58.58% |
| Estrogen receptor binding | + | 0.7669 | 76.69% |
| Androgen receptor binding | + | 0.7613 | 76.13% |
| Thyroid receptor binding | + | 0.5230 | 52.30% |
| Glucocorticoid receptor binding | + | 0.6236 | 62.36% |
| Aromatase binding | + | 0.5776 | 57.76% |
| PPAR gamma | + | 0.5171 | 51.71% |
| Honey bee toxicity | - | 0.7271 | 72.71% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9763 | 97.63% |
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 | 98.53% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.30% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.68% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.73% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.71% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.59% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.08% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.92% | 90.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.11% | 97.79% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 88.74% | 87.16% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.70% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.47% | 82.69% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 85.86% | 98.46% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.34% | 93.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.72% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.93% | 94.45% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 81.76% | 97.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.67% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.59% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.36% | 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 | 11420122 |
| LOTUS | LTS0010683 |
| wikiData | Q105028564 |