(3S,5R,6R,8R,9S,10R,13R,14S,15S,17R)-17-[(E,2R,5S,6R)-6,7-dihydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,15-tetrol
| Internal ID | cc14434d-46b5-4d32-a857-96219d4b7e59 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (3S,5R,6R,8R,9S,10R,13R,14S,15S,17R)-17-[(E,2R,5S,6R)-6,7-dihydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,15-tetrol |
| SMILES (Canonical) | CC(C=CC(C)C(C)(CO)O)C1CC(C2C1(CCC3C2CC(C4(C3(CCC(C4)O)C)O)O)C)O |
| SMILES (Isomeric) | C[C@H](/C=C/[C@H](C)[C@](C)(CO)O)[C@H]1C[C@@H]([C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C)O |
| InChI | InChI=1S/C28H48O6/c1-16(6-7-17(2)27(5,33)15-29)21-13-22(31)24-19-12-23(32)28(34)14-18(30)8-11-26(28,4)20(19)9-10-25(21,24)3/h6-7,16-24,29-34H,8-15H2,1-5H3/b7-6+/t16-,17+,18+,19-,20+,21-,22+,23-,24-,25-,26-,27+,28+/m1/s1 |
| InChI Key | VAALKQOZZRQIEK-RCGMEIHISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H48O6 |
| Molecular Weight | 480.70 g/mol |
| Exact Mass | 480.34508925 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of (3S,5R,6R,8R,9S,10R,13R,14S,15S,17R)-17-[(E,2R,5S,6R)-6,7-dihydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,15-tetrol](https://plantaedb.com/storage/docs/compounds/2023/11/0cdbd770-852c-11ee-acb0-d91833bda905.jpg "2D Structure of (3S,5R,6R,8R,9S,10R,13R,14S,15S,17R)-17-[(E,2R,5S,6R)-6,7-dihydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,15-tetrol")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.79% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.16% | 96.09% |
| CHEMBL236 | P41143 | Delta opioid receptor | 96.87% | 99.35% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 95.77% | 96.61% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.15% | 85.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.89% | 95.93% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.45% | 94.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.31% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.76% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.70% | 97.79% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 91.19% | 95.58% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.88% | 94.45% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 90.77% | 92.86% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.17% | 100.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 90.10% | 85.31% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 89.95% | 98.10% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.20% | 96.77% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 88.72% | 97.31% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.38% | 96.43% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 87.79% | 97.64% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 87.56% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.83% | 98.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.77% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.36% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.10% | 98.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.09% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.93% | 91.03% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.13% | 97.14% |
| CHEMBL204 | P00734 | Thrombin | 84.93% | 96.01% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.72% | 91.07% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.56% | 100.00% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 82.56% | 95.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.47% | 89.50% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 81.79% | 97.23% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 81.24% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.85% | 90.08% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.73% | 89.05% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 80.66% | 88.81% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.51% | 93.56% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.19% | 97.50% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.14% | 97.29% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.11% | 95.89% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 163039734 |
| LOTUS | LTS0073003 |
| wikiData | Q105282577 |