(2S,3R,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
Internal ID | 1eea94f8-059f-4b6c-b46b-8b9ef6d9bd71 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cucurbitacins |
IUPAC Name | (2S,3R,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one |
SMILES (Canonical) | CC1(C(C(CC2C1=CCC3C2(C(=O)CC4(C3(CC(C4C(C)(C(=O)C=CC(C)(C)O)O)O)C)C)C)O)O)C |
SMILES (Isomeric) | C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H]([C@@H](C4(C)C)O)O)C)C)[C@](C)(C(=O)/C=C/C(C)(C)O)O)O |
InChI | InChI=1S/C30H46O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-12,17-20,23-24,31-32,35-37H,10,13-15H2,1-8H3/b12-11+/t17-,18+,19-,20+,23+,24+,27+,28-,29+,30+/m1/s1 |
InChI Key | AOHIGMQGPFTKQX-FCACEIPISA-N |
Popularity | 0 references in papers |
Molecular Formula | C30H46O7 |
Molecular Weight | 518.70 g/mol |
Exact Mass | 518.32435380 g/mol |
Topological Polar Surface Area (TPSA) | 135.00 Ų |
XlogP | 1.90 |
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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.10% | 91.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.40% | 97.25% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.77% | 94.45% |
CHEMBL2581 | P07339 | Cathepsin D | 91.05% | 98.95% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.51% | 95.56% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.74% | 96.09% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.29% | 97.09% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.20% | 96.95% |
CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.53% | 97.05% |
CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.52% | 89.34% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.46% | 86.33% |
CHEMBL4208 | P20618 | Proteasome component C5 | 84.10% | 90.00% |
CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 83.99% | 87.67% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.81% | 100.00% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.00% | 91.07% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.90% | 91.19% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.59% | 85.14% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.42% | 96.77% |
CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 81.29% | 98.00% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.16% | 94.75% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.45% | 89.00% |
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.
Begonia nantoensis |
Elaeocarpus mastersii |
Physocarpus opulifolius |
PubChem | 68103154 |
LOTUS | LTS0273949 |
wikiData | Q104915650 |