17beta(H),21beta(H)-HOP-22(29)-EN-3-ONE
| Internal ID | c7730c0d-174a-41f2-8923-46925bb02091 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Hopanoids |
| IUPAC Name | (3S,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-3-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-9-one |
| SMILES (Canonical) | CC(=C)C1CCC2(C1CCC3(C2CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C)C |
| SMILES (Isomeric) | CC(=C)[C@H]1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C)C |
| InChI | InChI=1S/C30H48O/c1-19(2)20-11-15-27(5)21(20)12-17-29(7)23(27)9-10-24-28(6)16-14-25(31)26(3,4)22(28)13-18-30(24,29)8/h20-24H,1,9-18H2,2-8H3/t20-,21+,22+,23-,24-,27+,28+,29-,30-/m1/s1 |
| InChI Key | VEVKLOLYYQLRRV-WQPOQZFBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O |
| Molecular Weight | 424.70 g/mol |
| Exact Mass | 424.370516150 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 9.60 |
| (3S,3As,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-3-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-9-one |
| 3-Oxo-hop-22(29)-ene |
| CS-0530382 |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 90.22% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.17% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.36% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.06% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.24% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.91% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.52% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.35% | 94.45% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.10% | 93.04% |
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.
| Euphorbia lathyris |
| PubChem | 15560618 |
| LOTUS | LTS0200831 |
| wikiData | Q104386329 |