17-(6-methoxy-6-methylhept-4-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | 619dd8d5-cb1b-449c-a83f-c35169e0a6ff |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | 17-(6-methoxy-6-methylhept-4-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H46O2/c1-19(8-7-15-26(2,3)30-6)23-11-12-24-22-10-9-20-18-21(29)13-16-27(20,4)25(22)14-17-28(23,24)5/h7,9,15,19,21-25,29H,8,10-14,16-18H2,1-6H3 |
| InChI Key | BGFFWNIGBDDDCN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H46O2 |
| Molecular Weight | 414.70 g/mol |
| Exact Mass | 414.349780706 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 6.80 |
| Atomic LogP (AlogP) | 6.93 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 17-(6-methoxy-6-methylhept-4-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/09e24b80-8547-11ee-9b4d-dfcf1dbcfffa.jpg "2D Structure of 17-(6-methoxy-6-methylhept-4-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5052 | 50.52% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6551 | 65.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8960 | 89.60% |
| OATP1B3 inhibitior | + | 0.9135 | 91.35% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8339 | 83.39% |
| P-glycoprotein inhibitior | - | 0.4590 | 45.90% |
| P-glycoprotein substrate | + | 0.6996 | 69.96% |
| CYP3A4 substrate | + | 0.7393 | 73.93% |
| CYP2C9 substrate | - | 0.6150 | 61.50% |
| CYP2D6 substrate | - | 0.7299 | 72.99% |
| CYP3A4 inhibition | - | 0.8530 | 85.30% |
| CYP2C9 inhibition | - | 0.8542 | 85.42% |
| CYP2C19 inhibition | - | 0.7958 | 79.58% |
| CYP2D6 inhibition | - | 0.9437 | 94.37% |
| CYP1A2 inhibition | - | 0.9091 | 90.91% |
| CYP2C8 inhibition | + | 0.5075 | 50.75% |
| CYP inhibitory promiscuity | - | 0.7182 | 71.82% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5965 | 59.65% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.9770 | 97.70% |
| Skin irritation | - | 0.5515 | 55.15% |
| Skin corrosion | - | 0.9671 | 96.71% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6577 | 65.77% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5759 | 57.59% |
| skin sensitisation | - | 0.5382 | 53.82% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.8120 | 81.20% |
| Acute Oral Toxicity (c) | III | 0.3698 | 36.98% |
| Estrogen receptor binding | + | 0.8654 | 86.54% |
| Androgen receptor binding | + | 0.7833 | 78.33% |
| Thyroid receptor binding | + | 0.6487 | 64.87% |
| Glucocorticoid receptor binding | + | 0.8107 | 81.07% |
| Aromatase binding | + | 0.5413 | 54.13% |
| PPAR gamma | - | 0.4938 | 49.38% |
| Honey bee toxicity | - | 0.6914 | 69.14% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9703 | 97.03% |
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 | 98.34% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.62% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.51% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.33% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.94% | 98.95% |
| CHEMBL240 | Q12809 | HERG | 93.56% | 89.76% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.15% | 95.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.17% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.18% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.09% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.53% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.55% | 96.43% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.36% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.29% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.62% | 91.03% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.28% | 93.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.64% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.51% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.15% | 91.07% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.13% | 95.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163010230 |
| LOTUS | LTS0069714 |
| wikiData | Q104935488 |