Maoecrystal B
Internal ID | 278cecb9-4e39-4f8d-91b1-29be1a031463 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
IUPAC Name | [(1S,2S,5R,7R,8S,9S,10S,11R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-15-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-7-yl] acetate |
SMILES (Canonical) | CC(=O)OC1C(=C)C2CCC3C1(C2)C4(C(C5C3(CO4)C(=O)C=CC5(C)C)O)O |
SMILES (Isomeric) | CC(=O)O[C@@H]1C(=C)[C@@H]2CC[C@@H]3[C@]1(C2)[C@]4([C@H]([C@H]5[C@@]3(CO4)C(=O)C=CC5(C)C)O)O |
InChI | InChI=1S/C22H28O6/c1-11-13-5-6-14-20-10-27-22(26,21(14,9-13)18(11)28-12(2)23)17(25)16(20)19(3,4)8-7-15(20)24/h7-8,13-14,16-18,25-26H,1,5-6,9-10H2,2-4H3/t13-,14+,16-,17+,18-,20-,21+,22-/m1/s1 |
InChI Key | KNRAGAKNFNKKQF-ZRKFOODXSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C22H28O6 |
Molecular Weight | 388.50 g/mol |
Exact Mass | 388.18858861 g/mol |
Topological Polar Surface Area (TPSA) | 93.10 Ų |
XlogP | 1.20 |
HY-N3322 |
AKOS032961588 |
CS-0023894 |
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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.20% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.92% | 94.45% |
CHEMBL2581 | P07339 | Cathepsin D | 93.78% | 98.95% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.34% | 83.82% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.09% | 91.19% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.42% | 96.09% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.13% | 97.14% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.27% | 89.00% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.25% | 96.77% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.19% | 100.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.03% | 95.89% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.79% | 92.94% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.67% | 97.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.58% | 97.25% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.58% | 97.28% |
CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 83.59% | 80.00% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.29% | 90.17% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.00% | 95.56% |
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 eriocalyx |
PubChem | 14109073 |
LOTUS | LTS0112216 |
wikiData | Q105143534 |