5-Methoxy-10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
| Internal ID | a98d2ca1-4e0e-44a9-a47b-1e880e00c52c |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | 5-methoxy-10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H46O2/c1-19(2)20(3)8-9-21(4)24-10-11-25-23-13-17-29(31-7)18-22(30)12-16-28(29,6)26(23)14-15-27(24,25)5/h13,17,19,21-22,24,26,30H,3,8-12,14-16,18H2,1-2,4-7H3 |
| InChI Key | VDHXTBKKRCVXST-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H46O2 |
| Molecular Weight | 426.70 g/mol |
| Exact Mass | 426.349780706 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 7.30 |
| Atomic LogP (AlogP) | 7.24 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 5-Methoxy-10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/e2ea79d0-86b5-11ee-a1de-7f673f40b591.jpg "2D Structure of 5-Methoxy-10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6819 | 68.19% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5569 | 55.69% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8390 | 83.90% |
| OATP1B3 inhibitior | + | 0.8292 | 82.92% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9034 | 90.34% |
| P-glycoprotein inhibitior | + | 0.5746 | 57.46% |
| P-glycoprotein substrate | + | 0.5118 | 51.18% |
| CYP3A4 substrate | + | 0.6723 | 67.23% |
| CYP2C9 substrate | - | 0.8191 | 81.91% |
| CYP2D6 substrate | - | 0.7670 | 76.70% |
| CYP3A4 inhibition | - | 0.8710 | 87.10% |
| CYP2C9 inhibition | - | 0.8134 | 81.34% |
| CYP2C19 inhibition | - | 0.7068 | 70.68% |
| CYP2D6 inhibition | - | 0.9496 | 94.96% |
| CYP1A2 inhibition | - | 0.8510 | 85.10% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.7801 | 78.01% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5839 | 58.39% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9595 | 95.95% |
| Skin irritation | - | 0.5774 | 57.74% |
| Skin corrosion | - | 0.9549 | 95.49% |
| Ames mutagenesis | - | 0.6870 | 68.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8368 | 83.68% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.5297 | 52.97% |
| skin sensitisation | - | 0.6047 | 60.47% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.8317 | 83.17% |
| Acute Oral Toxicity (c) | I | 0.5878 | 58.78% |
| Estrogen receptor binding | + | 0.8359 | 83.59% |
| Androgen receptor binding | + | 0.7329 | 73.29% |
| Thyroid receptor binding | + | 0.7479 | 74.79% |
| Glucocorticoid receptor binding | + | 0.8047 | 80.47% |
| Aromatase binding | + | 0.6562 | 65.62% |
| PPAR gamma | + | 0.5978 | 59.78% |
| Honey bee toxicity | - | 0.7798 | 77.98% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9836 | 98.36% |
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 | 98.80% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.68% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.86% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.76% | 97.25% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 92.73% | 92.62% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 91.85% | 98.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.85% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.30% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.77% | 95.89% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 89.86% | 89.05% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.98% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.77% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.77% | 82.69% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.86% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.30% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.29% | 91.49% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 82.92% | 99.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.52% | 99.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.44% | 91.07% |
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compound!
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| PubChem | 74051317 |
| LOTUS | LTS0035963 |
| wikiData | Q105284181 |