(3R,3aS,5aS,5bR,8S,9aS,10aS,10bS)-3-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-3a,5b-dimethyl-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluorene-8,9a-diol
Internal ID | f9970a4d-f441-4df7-82f2-b0ae77e58f8d |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
IUPAC Name | (3R,3aS,5aS,5bR,8S,9aS,10aS,10bS)-3-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-3a,5b-dimethyl-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluorene-8,9a-diol |
SMILES (Canonical) | CCC(CC(C(C)C1CCC2C1(CCC3C2CC4(C3(CCC(C4)O)C)O)C)O)C(C)C |
SMILES (Isomeric) | CC[C@H](C[C@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@]4([C@@]3(CC[C@@H](C4)O)C)O)C)O)C(C)C |
InChI | InChI=1S/C28H50O3/c1-7-19(17(2)3)14-25(30)18(4)22-8-9-23-21-16-28(31)15-20(29)10-13-27(28,6)24(21)11-12-26(22,23)5/h17-25,29-31H,7-16H2,1-6H3/t18-,19+,20-,21-,22+,23-,24-,25+,26+,27+,28+/m0/s1 |
InChI Key | ISHYRWONHGVJSA-UIIJHOAUSA-N |
Popularity | 0 references in papers |
Molecular Formula | C28H50O3 |
Molecular Weight | 434.70 g/mol |
Exact Mass | 434.37599545 g/mol |
Topological Polar Surface Area (TPSA) | 60.70 Ų |
XlogP | 7.00 |
There are no found synonyms. |
![2D Structure of (3R,3aS,5aS,5bR,8S,9aS,10aS,10bS)-3-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-3a,5b-dimethyl-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluorene-8,9a-diol 2D Structure of (3R,3aS,5aS,5bR,8S,9aS,10aS,10bS)-3-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-3a,5b-dimethyl-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluorene-8,9a-diol](https://plantaedb.com/storage/docs/compounds/2023/11/91b85670-85b9-11ee-b3db-312530cf7a5d.jpg)
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 | 98.79% | 97.25% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.99% | 96.09% |
CHEMBL206 | P03372 | Estrogen receptor alpha | 97.19% | 97.64% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 96.26% | 95.93% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.50% | 96.38% |
CHEMBL242 | Q92731 | Estrogen receptor beta | 95.40% | 98.35% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.87% | 90.17% |
CHEMBL240 | Q12809 | HERG | 90.50% | 89.76% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.48% | 97.09% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.41% | 100.00% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.22% | 95.89% |
CHEMBL2581 | P07339 | Cathepsin D | 89.95% | 98.95% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 89.80% | 97.79% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 89.69% | 89.05% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.96% | 91.11% |
CHEMBL268 | P43235 | Cathepsin K | 88.45% | 96.85% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.42% | 92.86% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.28% | 82.69% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.97% | 94.45% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.42% | 100.00% |
CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 85.28% | 85.31% |
CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 84.99% | 95.00% |
CHEMBL1871 | P10275 | Androgen Receptor | 83.43% | 96.43% |
CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 83.40% | 94.78% |
CHEMBL4208 | P20618 | Proteasome component C5 | 82.89% | 90.00% |
CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 82.75% | 95.36% |
CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 82.60% | 94.66% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.31% | 96.47% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.15% | 95.50% |
CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 81.52% | 94.50% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.28% | 96.95% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.39% | 97.14% |
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.
Glinus lotoides |
Polycarpon succulentum |
Taiwania cryptomerioides |
PubChem | 15350017 |
LOTUS | LTS0214483 |
wikiData | Q105157530 |