(3S,4S,5S,9R,10S,13R,14R,17R)-17-[(2S,3S,5R)-3-hydroxy-5,6-dimethylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | f5139cba-a0c8-48a5-8902-37388a7c0c89 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Dihydroxy bile acids, alcohols and derivatives |
| IUPAC Name | (3S,4S,5S,9R,10S,13R,14R,17R)-17-[(2S,3S,5R)-3-hydroxy-5,6-dimethylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CC1C(CCC2(C1CC=C3C2CCC4(C3CCC4C(C)C(CC(C)C(C)C)O)C)C)O |
| SMILES (Isomeric) | C[C@@H]1[C@H](CC[C@]2([C@H]1CC=C3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4[C@H](C)[C@H](C[C@@H](C)C(C)C)O)C)C)O |
| InChI | InChI=1S/C29H50O2/c1-17(2)18(3)16-27(31)20(5)23-10-11-24-21-8-9-22-19(4)26(30)13-15-29(22,7)25(21)12-14-28(23,24)6/h8,17-20,22-27,30-31H,9-16H2,1-7H3/t18-,19+,20+,22+,23-,24+,25+,26+,27+,28-,29+/m1/s1 |
| InChI Key | INULJFGAYKCEFT-WZYJZIDESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H50O2 |
| Molecular Weight | 430.70 g/mol |
| Exact Mass | 430.381080833 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 7.60 |
| There are no found synonyms. |
![2D Structure of (3S,4S,5S,9R,10S,13R,14R,17R)-17-[(2S,3S,5R)-3-hydroxy-5,6-dimethylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/c9639cd0-8550-11ee-a152-916535e36825.jpg "2D Structure of (3S,4S,5S,9R,10S,13R,14R,17R)-17-[(2S,3S,5R)-3-hydroxy-5,6-dimethylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol")
| 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 | 99.21% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.06% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.08% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.38% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.27% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.82% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.73% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.28% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.76% | 100.00% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 86.14% | 99.43% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.36% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.16% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.46% | 93.56% |
| CHEMBL268 | P43235 | Cathepsin K | 83.64% | 96.85% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.86% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.12% | 90.71% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 80.26% | 87.16% |
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.
| Solanum virginianum |
| PubChem | 163008416 |
| LOTUS | LTS0167554 |
| wikiData | Q105116408 |