[(3R,5aS,5bR,7aR,8S,11aR,11bR,13S,13aS)-8-(1-acetyloxyethyl)-3,5b,8,11a,13a-pentamethyl-1-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-13-yl] 3-hydroxypentanoate
| Internal ID | e5e46736-9463-410b-a898-849edfc966c1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids |
| IUPAC Name | [(3R,5aS,5bR,7aR,8S,11aR,11bR,13S,13aS)-8-(1-acetyloxyethyl)-3,5b,8,11a,13a-pentamethyl-1-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-13-yl] 3-hydroxypentanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H52O7/c1-9-22(36)17-28(37)41-27-18-26-32(6)15-10-14-31(5,20(3)40-21(4)35)24(32)13-16-33(26,7)25-12-11-23-19(2)39-30(38)29(23)34(25,27)8/h19-20,22,24-27,36H,9-18H2,1-8H3/t19-,20?,22?,24+,25+,26-,27+,31-,32+,33+,34-/m1/s1 |
| InChI Key | GBTJXNUSKMXKNC-UNIRUMEESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H52O7 |
| Molecular Weight | 572.80 g/mol |
| Exact Mass | 572.37130399 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 6.80 |
| There are no found synonyms. |
![2D Structure of [(3R,5aS,5bR,7aR,8S,11aR,11bR,13S,13aS)-8-(1-acetyloxyethyl)-3,5b,8,11a,13a-pentamethyl-1-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-13-yl] 3-hydroxypentanoate](https://plantaedb.com/storage/docs/compounds/2023/11/c78148e0-85f6-11ee-8e7f-9df8ba87c549.jpg "2D Structure of [(3R,5aS,5bR,7aR,8S,11aR,11bR,13S,13aS)-8-(1-acetyloxyethyl)-3,5b,8,11a,13a-pentamethyl-1-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-13-yl] 3-hydroxypentanoate")
| 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 | 99.26% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.58% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.14% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.26% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.20% | 82.69% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.77% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.69% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.02% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.31% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.06% | 92.62% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 89.92% | 98.10% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.82% | 95.56% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 87.84% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.56% | 99.23% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.55% | 89.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.12% | 97.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.06% | 96.47% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.83% | 96.38% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.01% | 90.08% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 83.31% | 92.95% |
| CHEMBL5028 | O14672 | ADAM10 | 82.86% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.74% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.31% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.13% | 98.03% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.92% | 94.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.90% | 95.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.18% | 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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 10650755 |
| LOTUS | LTS0057447 |
| wikiData | Q105006081 |