(1S,3R,5S,8S,9S,10S,11R,13S,14S,17R)-1,3,11-trihydroxy-10-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid
| Internal ID | 650d330b-8a89-4c8b-ba9f-758d45d04e5c |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (1S,3R,5S,8S,9S,10S,11R,13S,14S,17R)-1,3,11-trihydroxy-10-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H46O5/c1-15(2)16(3)6-7-17(4)21-10-11-22-20-9-8-18-12-19(29)13-24(31)27(18,5)25(20)23(30)14-28(21,22)26(32)33/h15,17-25,29-31H,3,6-14H2,1-2,4-5H3,(H,32,33)/t17-,18+,19-,20+,21-,22+,23-,24+,25-,27-,28+/m1/s1 |
| InChI Key | FRDLOFYYRQGQSK-QQRWSKPOSA-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 | 5.80 |
| There are no found synonyms. |
![2D Structure of (1S,3R,5S,8S,9S,10S,11R,13S,14S,17R)-1,3,11-trihydroxy-10-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/50174640-8611-11ee-ae34-5fe3bd8d725c.jpg "2D Structure of (1S,3R,5S,8S,9S,10S,11R,13S,14S,17R)-1,3,11-trihydroxy-10-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 | 97.33% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.38% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.35% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.98% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.82% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.88% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.83% | 91.19% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 89.21% | 85.31% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 88.58% | 98.77% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.71% | 97.25% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.36% | 96.47% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.27% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.14% | 93.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.95% | 90.71% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 86.72% | 98.10% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 85.71% | 87.16% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.65% | 96.38% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.40% | 91.24% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.26% | 98.95% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 83.96% | 94.45% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.58% | 94.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.52% | 85.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.21% | 100.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.96% | 97.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.96% | 89.50% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.54% | 89.05% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.16% | 100.00% |
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 | 163185188 |
| LOTUS | LTS0077132 |
| wikiData | Q105000111 |