3-(4,5-Dihydroxy-3-methoxyoxan-2-yl)oxy-17-(5-ethyl-7-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol
| Internal ID | f650f1d4-dfd9-4e3c-b58f-4c4b3820b8f8 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | 3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-17-(5-ethyl-7-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H60O10/c1-7-20(19(3)16-36)9-8-18(2)26-28(40)29(41)31-34(26,5)13-11-25-33(4)12-10-21(14-22(33)23(37)15-35(25,31)42)45-32-30(43-6)27(39)24(38)17-44-32/h14,18-21,23-32,36-42H,7-13,15-17H2,1-6H3 |
| InChI Key | WGXPRQYURUHUGC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H60O10 |
| Molecular Weight | 640.80 g/mol |
| Exact Mass | 640.41864811 g/mol |
| Topological Polar Surface Area (TPSA) | 169.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.14 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 3-(4,5-Dihydroxy-3-methoxyoxan-2-yl)oxy-17-(5-ethyl-7-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol](https://plantaedb.com/storage/docs/compounds/2023/11/968a1400-84af-11ee-83d1-0307c4945d14.jpg "2D Structure of 3-(4,5-Dihydroxy-3-methoxyoxan-2-yl)oxy-17-(5-ethyl-7-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8358 | 83.58% |
| Caco-2 | - | 0.8644 | 86.44% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6216 | 62.16% |
| OATP2B1 inhibitior | - | 0.8621 | 86.21% |
| OATP1B1 inhibitior | + | 0.8407 | 84.07% |
| OATP1B3 inhibitior | + | 0.8998 | 89.98% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.4773 | 47.73% |
| P-glycoprotein inhibitior | + | 0.6905 | 69.05% |
| P-glycoprotein substrate | + | 0.6667 | 66.67% |
| CYP3A4 substrate | + | 0.7182 | 71.82% |
| CYP2C9 substrate | - | 0.7965 | 79.65% |
| CYP2D6 substrate | - | 0.8459 | 84.59% |
| CYP3A4 inhibition | - | 0.8627 | 86.27% |
| CYP2C9 inhibition | - | 0.8834 | 88.34% |
| CYP2C19 inhibition | - | 0.8429 | 84.29% |
| CYP2D6 inhibition | - | 0.9262 | 92.62% |
| CYP1A2 inhibition | - | 0.8756 | 87.56% |
| CYP2C8 inhibition | + | 0.6171 | 61.71% |
| CYP inhibitory promiscuity | - | 0.8913 | 89.13% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6646 | 66.46% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.9265 | 92.65% |
| Skin irritation | - | 0.5613 | 56.13% |
| Skin corrosion | - | 0.9436 | 94.36% |
| Ames mutagenesis | - | 0.6878 | 68.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6457 | 64.57% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.6421 | 64.21% |
| skin sensitisation | - | 0.9125 | 91.25% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.9191 | 91.91% |
| Acute Oral Toxicity (c) | III | 0.4516 | 45.16% |
| Estrogen receptor binding | + | 0.7145 | 71.45% |
| Androgen receptor binding | + | 0.6985 | 69.85% |
| Thyroid receptor binding | - | 0.6015 | 60.15% |
| Glucocorticoid receptor binding | + | 0.5615 | 56.15% |
| Aromatase binding | + | 0.6465 | 64.65% |
| PPAR gamma | + | 0.6244 | 62.44% |
| Honey bee toxicity | - | 0.7168 | 71.68% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.8921 | 89.21% |
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 | 97.30% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.97% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.30% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.53% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.10% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.51% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.69% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.32% | 97.25% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.33% | 97.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.53% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.76% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.52% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.39% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.34% | 91.07% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.13% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.78% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.66% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.96% | 95.89% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.83% | 97.28% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.53% | 93.99% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.28% | 95.00% |
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 | 74000148 |
| LOTUS | LTS0003879 |
| wikiData | Q105305037 |