[(1R,2S,3S,4S,5S,8R,9S,10R,11R,14R,16S,17R,18R,19R)-2,19-diacetyloxy-3-hydroxy-5-methyl-12-methylidene-4-(2-methylpropanoyloxy)-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] benzoate
Internal ID | 32bb6d1a-18b1-43ce-bebd-ef5739dbfa6a |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids > Hetisine-type diterpenoid alkaloids |
IUPAC Name | [(1R,2S,3S,4S,5S,8R,9S,10R,11R,14R,16S,17R,18R,19R)-2,19-diacetyloxy-3-hydroxy-5-methyl-12-methylidene-4-(2-methylpropanoyloxy)-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] benzoate |
SMILES (Canonical) | CC(C)C(=O)OC1C(C(C23C4C1(CN5C4CC67C2C(C(C(C6C35)OC(=O)C8=CC=CC=C8)C(=C)C7)OC(=O)C)C)OC(=O)C)O |
SMILES (Isomeric) | CC(C)C(=O)O[C@@H]1[C@@H]([C@H]([C@]23[C@H]4[C@]1(CN5[C@H]4C[C@]67[C@H]2[C@H]([C@H]([C@@H]([C@@H]6[C@H]35)OC(=O)C8=CC=CC=C8)C(=C)C7)OC(=O)C)C)OC(=O)C)O |
InChI | InChI=1S/C35H41NO9/c1-15(2)31(40)45-29-23(39)30(43-18(5)38)35-26-20-13-34-12-16(3)21(25(27(34)35)42-17(4)37)24(44-32(41)19-10-8-7-9-11-19)22(34)28(35)36(20)14-33(26,29)6/h7-11,15,20-30,39H,3,12-14H2,1-2,4-6H3/t20-,21-,22+,23-,24-,25-,26+,27+,28+,29+,30+,33+,34-,35+/m0/s1 |
InChI Key | HHFRTFPVERTNQD-BVUAMGLSSA-N |
Popularity | 0 references in papers |
Molecular Formula | C35H41NO9 |
Molecular Weight | 619.70 g/mol |
Exact Mass | 619.27813189 g/mol |
Topological Polar Surface Area (TPSA) | 129.00 Ų |
XlogP | 3.50 |
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 |
---|---|---|---|---|
CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.96% | 90.17% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.88% | 96.09% |
CHEMBL2581 | P07339 | Cathepsin D | 97.79% | 98.95% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.92% | 86.33% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.52% | 91.11% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 92.06% | 94.08% |
CHEMBL204 | P00734 | Thrombin | 91.68% | 96.01% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.81% | 95.56% |
CHEMBL240 | Q12809 | HERG | 89.99% | 89.76% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.71% | 91.19% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.70% | 95.89% |
CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 88.62% | 83.00% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.55% | 97.25% |
CHEMBL5028 | O14672 | ADAM10 | 86.26% | 97.50% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.03% | 93.00% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.76% | 99.23% |
CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.90% | 94.62% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.33% | 97.14% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.77% | 96.47% |
CHEMBL4267 | P37173 | TGF-beta receptor type II | 81.54% | 88.18% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.07% | 82.69% |
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.
Ancistrocladus barteri |
Ancistrocladus tectorius |
Delphinium verdunense |
Triphyophyllum peltatum |
PubChem | 163104266 |
LOTUS | LTS0158988 |
wikiData | Q105276455 |