7-methoxy-10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | ebd13153-17e2-4c6a-9836-a4b55216b6b4 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | 7-methoxy-10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-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/c1-18(2)8-7-9-19(3)22-10-11-23-26-24(13-15-28(22,23)5)27(4)14-12-21(29)16-20(27)17-25(26)30-6/h7,9,17-19,21-26,29H,8,10-16H2,1-6H3 |
| InChI Key | VKROWFPXQDYCPA-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 | 7.10 |
| Atomic LogP (AlogP) | 6.79 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 7-methoxy-10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-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/dd3e2200-87e7-11ee-9d0f-b11511ca071d.jpg "2D Structure of 7-methoxy-10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-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 | - | 0.5204 | 52.04% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6551 | 65.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7831 | 78.31% |
| OATP1B3 inhibitior | + | 0.9135 | 91.35% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6907 | 69.07% |
| P-glycoprotein inhibitior | + | 0.6030 | 60.30% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.7256 | 72.56% |
| 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 | - | 0.6269 | 62.69% |
| CYP inhibitory promiscuity | - | 0.7182 | 71.82% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5965 | 59.65% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.9651 | 96.51% |
| Skin irritation | - | 0.5515 | 55.15% |
| Skin corrosion | - | 0.9671 | 96.71% |
| Ames mutagenesis | - | 0.6427 | 64.27% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7479 | 74.79% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5959 | 59.59% |
| skin sensitisation | - | 0.5382 | 53.82% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.8650 | 86.50% |
| Acute Oral Toxicity (c) | III | 0.3698 | 36.98% |
| Estrogen receptor binding | + | 0.8291 | 82.91% |
| Androgen receptor binding | + | 0.7093 | 70.93% |
| Thyroid receptor binding | + | 0.6195 | 61.95% |
| Glucocorticoid receptor binding | + | 0.7139 | 71.39% |
| Aromatase binding | - | 0.5566 | 55.66% |
| PPAR gamma | + | 0.5626 | 56.26% |
| Honey bee toxicity | - | 0.7050 | 70.50% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5845 | 58.45% |
| 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 | 98.90% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.21% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.60% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.77% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.37% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.84% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.64% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.49% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.95% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.64% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.93% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.64% | 95.56% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 83.68% | 97.47% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.42% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.31% | 86.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.56% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163037371 |
| LOTUS | LTS0151205 |
| wikiData | Q105288039 |