(3S,5S,6R,7R,8R,9S,10R,13R,14R,17R)-3,6,7-trihydroxy-17-[(E,2R,5R)-5-(hydroxymethyl)-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one
| Internal ID | 6092ba85-73b8-4ee1-9b39-d76746bcc808 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (3S,5S,6R,7R,8R,9S,10R,13R,14R,17R)-3,6,7-trihydroxy-17-[(E,2R,5R)-5-(hydroxymethyl)-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H46O5/c1-15(2)17(14-29)7-6-16(3)20-13-22(31)24-23-19(9-11-28(20,24)5)27(4)10-8-18(30)12-21(27)25(32)26(23)33/h6-7,15-21,23-26,29-30,32-33H,8-14H2,1-5H3/b7-6+/t16-,17-,18+,19+,20-,21-,23-,24-,25-,26-,27-,28-/m1/s1 |
| InChI Key | HPXDXYOFJIABKU-DEGWWHLXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H46O5 |
| Molecular Weight | 462.70 g/mol |
| Exact Mass | 462.33452456 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.58 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (3S,5S,6R,7R,8R,9S,10R,13R,14R,17R)-3,6,7-trihydroxy-17-[(E,2R,5R)-5-(hydroxymethyl)-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one](https://plantaedb.com/storage/docs/compounds/2023/11/0a0fe720-8401-11ee-8795-033c25ae1396.jpg "2D Structure of (3S,5S,6R,7R,8R,9S,10R,13R,14R,17R)-3,6,7-trihydroxy-17-[(E,2R,5R)-5-(hydroxymethyl)-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9884 | 98.84% |
| Caco-2 | - | 0.7023 | 70.23% |
| Blood Brain Barrier | + | 0.5385 | 53.85% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8376 | 83.76% |
| OATP2B1 inhibitior | - | 0.7207 | 72.07% |
| OATP1B1 inhibitior | + | 0.8761 | 87.61% |
| OATP1B3 inhibitior | + | 0.9379 | 93.79% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6426 | 64.26% |
| BSEP inhibitior | + | 0.5921 | 59.21% |
| P-glycoprotein inhibitior | - | 0.6093 | 60.93% |
| P-glycoprotein substrate | - | 0.5258 | 52.58% |
| CYP3A4 substrate | + | 0.6795 | 67.95% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8240 | 82.40% |
| CYP3A4 inhibition | - | 0.7337 | 73.37% |
| CYP2C9 inhibition | - | 0.8459 | 84.59% |
| CYP2C19 inhibition | - | 0.9164 | 91.64% |
| CYP2D6 inhibition | - | 0.9614 | 96.14% |
| CYP1A2 inhibition | - | 0.8464 | 84.64% |
| CYP2C8 inhibition | - | 0.7382 | 73.82% |
| CYP inhibitory promiscuity | - | 0.9330 | 93.30% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7557 | 75.57% |
| Eye corrosion | - | 0.9937 | 99.37% |
| Eye irritation | - | 0.9626 | 96.26% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9623 | 96.23% |
| Ames mutagenesis | - | 0.6351 | 63.51% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6452 | 64.52% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5460 | 54.60% |
| skin sensitisation | - | 0.8369 | 83.69% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6944 | 69.44% |
| Acute Oral Toxicity (c) | III | 0.6859 | 68.59% |
| Estrogen receptor binding | + | 0.7628 | 76.28% |
| Androgen receptor binding | + | 0.7239 | 72.39% |
| Thyroid receptor binding | - | 0.4942 | 49.42% |
| Glucocorticoid receptor binding | + | 0.7169 | 71.69% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.5228 | 52.28% |
| Honey bee toxicity | - | 0.7727 | 77.27% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9772 | 97.72% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.67% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.14% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.11% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.19% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.73% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.89% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.85% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.48% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.39% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.79% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.60% | 95.93% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.75% | 82.69% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.04% | 98.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.03% | 90.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.87% | 94.75% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.17% | 89.34% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.38% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.47% | 89.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.69% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.49% | 91.03% |
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 | 163093957 |
| LOTUS | LTS0113620 |
| wikiData | Q105031995 |