[(1R,2R,3R,4S,6S,9S,10S,11S,13S,14R)-14-[2-[(1R,2R,3R,4S,6S,9S,10S,11S,13R,14S)-3-acetyloxy-2,6-dihydroxy-5,5,9-trimethyl-16-oxo-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecan-13-yl]ethyl]-2,6,11-trihydroxy-5,5,9-trimethyl-15-oxo-3-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
Internal ID | 52545e2e-3d41-494d-b1d6-9857050bf0c8 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | [(1R,2R,3R,4S,6S,9S,10S,11S,13S,14R)-14-[2-[(1R,2R,3R,4S,6S,9S,10S,11S,13R,14S)-3-acetyloxy-2,6-dihydroxy-5,5,9-trimethyl-16-oxo-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecan-13-yl]ethyl]-2,6,11-trihydroxy-5,5,9-trimethyl-15-oxo-3-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
SMILES (Canonical) | CC(=O)OC1C2C(C(CCC2(C3C(CC4CC3(C1O)C(=O)C4CCC56C7CC(O5)C8C9(CCC(C(C9C(C(C8(C7)C6=O)O)OC(=O)C)(C)C)O)C)O)C)O)(C)C |
SMILES (Isomeric) | CC(=O)O[C@@H]1[C@H]2[C@@](CC[C@@H](C2(C)C)O)([C@@H]3[C@H](C[C@@H]4C[C@@]3([C@H]1O)C(=O)[C@@H]4CC[C@]56[C@@H]7C[C@H](O5)[C@H]8[C@@]9(CC[C@@H](C([C@H]9[C@H]([C@@H]([C@]8(C7)C6=O)O)OC(=O)C)(C)C)O)C)O)C |
InChI | InChI=1S/C44H64O12/c1-19(45)54-28-32-38(3,4)26(48)10-12-40(32,7)30-24(47)15-21-17-42(30,35(28)51)34(50)23(21)9-14-44-22-16-25(56-44)31-41(8)13-11-27(49)39(5,6)33(41)29(55-20(2)46)36(52)43(31,18-22)37(44)53/h21-33,35-36,47-49,51-52H,9-18H2,1-8H3/t21-,22-,23-,24+,25+,26+,27+,28-,29-,30+,31+,32-,33-,35+,36+,40+,41+,42+,43-,44-/m1/s1 |
InChI Key | ABEHTYATXMEPJV-RBKWBPHESA-N |
Popularity | 0 references in papers |
Molecular Formula | C44H64O12 |
Molecular Weight | 785.00 g/mol |
Exact Mass | 784.43977747 g/mol |
Topological Polar Surface Area (TPSA) | 197.00 Ų |
XlogP | 2.80 |
There are no found synonyms. |
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 | 97.18% | 96.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.02% | 94.45% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.17% | 85.14% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.27% | 96.77% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 89.30% | 97.28% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.98% | 97.09% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.26% | 96.61% |
CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 88.17% | 85.31% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.15% | 91.11% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 88.09% | 95.93% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.84% | 82.69% |
CHEMBL259 | P32245 | Melanocortin receptor 4 | 86.96% | 95.38% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.66% | 100.00% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.03% | 91.19% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.38% | 95.56% |
CHEMBL2581 | P07339 | Cathepsin D | 85.37% | 98.95% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.83% | 97.14% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.78% | 94.33% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.72% | 95.89% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.62% | 89.00% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.00% | 96.38% |
CHEMBL1871 | P10275 | Androgen Receptor | 82.76% | 96.43% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.65% | 94.00% |
CHEMBL204 | P00734 | Thrombin | 82.33% | 96.01% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.31% | 95.50% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.39% | 86.33% |
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.
Isodon rubescens |
PubChem | 102349516 |
LOTUS | LTS0109798 |
wikiData | Q104908568 |