17-(7-Hydroxy-5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol
| Internal ID | 1b636518-9bd3-4a82-9339-4fdcec679342 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | 17-(7-hydroxy-5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol |
| SMILES (Canonical) | CC(CO)C(C)C=CC(C)C1CCC2C1(CCC3C2=CC(C4(C3(CCC(C4)O)C)O)O)C |
| SMILES (Isomeric) | CC(CO)C(C)C=CC(C)C1CCC2C1(CCC3C2=CC(C4(C3(CCC(C4)O)C)O)O)C |
| InChI | InChI=1S/C28H46O4/c1-17(19(3)16-29)6-7-18(2)22-8-9-23-21-14-25(31)28(32)15-20(30)10-13-27(28,5)24(21)11-12-26(22,23)4/h6-7,14,17-20,22-25,29-32H,8-13,15-16H2,1-5H3 |
| InChI Key | MLGXWUJUDAONDC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H46O4 |
| Molecular Weight | 446.70 g/mol |
| Exact Mass | 446.33960994 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.47 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 17-(7-Hydroxy-5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol](https://plantaedb.com/storage/docs/compounds/2023/11/5b5a7c60-8441-11ee-8622-d32cd019c9af.jpg "2D Structure of 17-(7-Hydroxy-5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9691 | 96.91% |
| Caco-2 | - | 0.6096 | 60.96% |
| Blood Brain Barrier | + | 0.7535 | 75.35% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6166 | 61.66% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7457 | 74.57% |
| OATP1B3 inhibitior | + | 0.9084 | 90.84% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6467 | 64.67% |
| BSEP inhibitior | + | 0.5814 | 58.14% |
| P-glycoprotein inhibitior | - | 0.6694 | 66.94% |
| P-glycoprotein substrate | + | 0.5059 | 50.59% |
| CYP3A4 substrate | + | 0.6535 | 65.35% |
| CYP2C9 substrate | - | 0.7853 | 78.53% |
| CYP2D6 substrate | - | 0.7914 | 79.14% |
| CYP3A4 inhibition | - | 0.9127 | 91.27% |
| CYP2C9 inhibition | - | 0.8999 | 89.99% |
| CYP2C19 inhibition | - | 0.8722 | 87.22% |
| CYP2D6 inhibition | - | 0.9402 | 94.02% |
| CYP1A2 inhibition | - | 0.9148 | 91.48% |
| CYP2C8 inhibition | - | 0.7176 | 71.76% |
| CYP inhibitory promiscuity | - | 0.9146 | 91.46% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7176 | 71.76% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.9690 | 96.90% |
| Skin irritation | + | 0.5468 | 54.68% |
| Skin corrosion | - | 0.9524 | 95.24% |
| Ames mutagenesis | - | 0.6770 | 67.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3606 | 36.06% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5538 | 55.38% |
| skin sensitisation | - | 0.9048 | 90.48% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.8708 | 87.08% |
| Acute Oral Toxicity (c) | III | 0.7111 | 71.11% |
| Estrogen receptor binding | + | 0.8343 | 83.43% |
| Androgen receptor binding | + | 0.6615 | 66.15% |
| Thyroid receptor binding | + | 0.6954 | 69.54% |
| Glucocorticoid receptor binding | + | 0.7596 | 75.96% |
| Aromatase binding | + | 0.5381 | 53.81% |
| PPAR gamma | - | 0.4936 | 49.36% |
| Honey bee toxicity | - | 0.8233 | 82.33% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9608 | 96.08% |
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 |
|---|---|---|---|---|
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 98.10% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.74% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.38% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.82% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.46% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.52% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.13% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.83% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.69% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.47% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.38% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.21% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.21% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.43% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.15% | 95.89% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.99% | 95.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.28% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163061719 |
| LOTUS | LTS0015925 |
| wikiData | Q104171796 |