17-(5,6-Dimethylhept-3-en-2-yl)-10,13-dimethyl-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,6,9-triol
| Internal ID | 4cf6b991-55f1-4664-adcc-54bcd107b8a2 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | 17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,6,9-triol |
| SMILES (Canonical) | CC(C)C(C)C=CC(C)C1CCC2C1(CCC3(C2=CC(C4C3(CCC(C4)O)C)O)O)C |
| SMILES (Isomeric) | CC(C)C(C)C=CC(C)C1CCC2C1(CCC3(C2=CC(C4C3(CCC(C4)O)C)O)O)C |
| InChI | InChI=1S/C28H46O3/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-16-25(30)24-15-20(29)11-12-27(24,6)28(23,31)14-13-26(21,22)5/h7-8,16-22,24-25,29-31H,9-15H2,1-6H3 |
| InChI Key | UYLXACYOVFNPGF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H46O3 |
| Molecular Weight | 430.70 g/mol |
| Exact Mass | 430.34469533 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 5.50 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 17-(5,6-Dimethylhept-3-en-2-yl)-10,13-dimethyl-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,6,9-triol](https://plantaedb.com/storage/docs/compounds/2023/11/2edb33b0-80ae-11ee-89b3-295a1a8874ae.jpg "2D Structure of 17-(5,6-Dimethylhept-3-en-2-yl)-10,13-dimethyl-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,6,9-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5124 | 51.24% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6838 | 68.38% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7403 | 74.03% |
| OATP1B3 inhibitior | + | 0.9670 | 96.70% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.7100 | 71.00% |
| P-glycoprotein inhibitior | - | 0.6660 | 66.60% |
| P-glycoprotein substrate | - | 0.5517 | 55.17% |
| CYP3A4 substrate | + | 0.6651 | 66.51% |
| CYP2C9 substrate | - | 0.7657 | 76.57% |
| CYP2D6 substrate | - | 0.7563 | 75.63% |
| CYP3A4 inhibition | - | 0.8741 | 87.41% |
| CYP2C9 inhibition | - | 0.9130 | 91.30% |
| CYP2C19 inhibition | - | 0.8936 | 89.36% |
| CYP2D6 inhibition | - | 0.9460 | 94.60% |
| CYP1A2 inhibition | - | 0.9024 | 90.24% |
| CYP2C8 inhibition | - | 0.6608 | 66.08% |
| CYP inhibitory promiscuity | - | 0.7172 | 71.72% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5463 | 54.63% |
| Eye corrosion | - | 0.9938 | 99.38% |
| Eye irritation | - | 0.9662 | 96.62% |
| Skin irritation | + | 0.6084 | 60.84% |
| Skin corrosion | - | 0.9575 | 95.75% |
| Ames mutagenesis | - | 0.6970 | 69.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4252 | 42.52% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | + | 0.4728 | 47.28% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.7783 | 77.83% |
| Acute Oral Toxicity (c) | III | 0.6265 | 62.65% |
| Estrogen receptor binding | + | 0.8184 | 81.84% |
| Androgen receptor binding | + | 0.7239 | 72.39% |
| Thyroid receptor binding | + | 0.6647 | 66.47% |
| Glucocorticoid receptor binding | + | 0.6911 | 69.11% |
| Aromatase binding | - | 0.5641 | 56.41% |
| PPAR gamma | - | 0.5243 | 52.43% |
| Honey bee toxicity | - | 0.7619 | 76.19% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9905 | 99.05% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.66% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 95.01% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.35% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.69% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.02% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.05% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.30% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.69% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.87% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.98% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.86% | 93.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.29% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.20% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.58% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.89% | 98.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.33% | 100.00% |
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 | 162921931 |
| LOTUS | LTS0030806 |
| wikiData | Q105281645 |