8-hydroxy-4,10,13-trimethyl-17-(6-methyl-5-methylidene-4-oxoheptan-2-yl)-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
| Internal ID | 7eb4d6e3-5605-424c-9373-c445660381c4 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | 8-hydroxy-4,10,13-trimethyl-17-(6-methyl-5-methylidene-4-oxoheptan-2-yl)-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H46O3/c1-17(2)19(4)24(31)16-18(3)21-8-9-25-27(21,6)14-12-26-28(7)13-11-23(30)20(5)22(28)10-15-29(25,26)32/h17-18,20-22,25-26,32H,4,8-16H2,1-3,5-7H3 |
| InChI Key | QDSGYUVUAVGSTH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H46O3 |
| Molecular Weight | 442.70 g/mol |
| Exact Mass | 442.34469533 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 6.38 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 8-hydroxy-4,10,13-trimethyl-17-(6-methyl-5-methylidene-4-oxoheptan-2-yl)-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/649f4e10-85e7-11ee-a905-770d2ca1ce3f.jpg "2D Structure of 8-hydroxy-4,10,13-trimethyl-17-(6-methyl-5-methylidene-4-oxoheptan-2-yl)-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9973 | 99.73% |
| Caco-2 | - | 0.5490 | 54.90% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8114 | 81.14% |
| OATP2B1 inhibitior | - | 0.7170 | 71.70% |
| OATP1B1 inhibitior | + | 0.8664 | 86.64% |
| OATP1B3 inhibitior | + | 0.8280 | 82.80% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.7972 | 79.72% |
| P-glycoprotein inhibitior | - | 0.4574 | 45.74% |
| P-glycoprotein substrate | - | 0.7110 | 71.10% |
| CYP3A4 substrate | + | 0.6794 | 67.94% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8622 | 86.22% |
| CYP3A4 inhibition | - | 0.6901 | 69.01% |
| CYP2C9 inhibition | - | 0.8603 | 86.03% |
| CYP2C19 inhibition | - | 0.8390 | 83.90% |
| CYP2D6 inhibition | - | 0.9589 | 95.89% |
| CYP1A2 inhibition | - | 0.9668 | 96.68% |
| CYP2C8 inhibition | - | 0.7924 | 79.24% |
| CYP inhibitory promiscuity | - | 0.8165 | 81.65% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6393 | 63.93% |
| Eye corrosion | - | 0.9942 | 99.42% |
| Eye irritation | - | 0.9196 | 91.96% |
| Skin irritation | + | 0.6216 | 62.16% |
| Skin corrosion | - | 0.9478 | 94.78% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6550 | 65.50% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5146 | 51.46% |
| skin sensitisation | - | 0.5421 | 54.21% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.8287 | 82.87% |
| Acute Oral Toxicity (c) | III | 0.6039 | 60.39% |
| Estrogen receptor binding | + | 0.8281 | 82.81% |
| Androgen receptor binding | + | 0.6458 | 64.58% |
| Thyroid receptor binding | + | 0.6235 | 62.35% |
| Glucocorticoid receptor binding | + | 0.7902 | 79.02% |
| Aromatase binding | + | 0.5478 | 54.78% |
| PPAR gamma | + | 0.6526 | 65.26% |
| Honey bee toxicity | - | 0.8267 | 82.67% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6034 | 60.34% |
| Fish aquatic toxicity | + | 0.9974 | 99.74% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.00% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.82% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.76% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.65% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.49% | 96.38% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.34% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.08% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.85% | 96.47% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.99% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.15% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.13% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.63% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.96% | 95.89% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.38% | 98.03% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.12% | 93.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.90% | 90.08% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.02% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.72% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.39% | 86.33% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.32% | 95.71% |
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 | 73321787 |
| LOTUS | LTS0269383 |
| wikiData | Q105218944 |