Comnastin B
| Internal ID | 3a682cef-3484-42ec-9882-4c1ff16d6c84 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 3-[[(3R,3aR,5aS,6R,7R,9aS,9bR)-3-formyl-3,3a,6,7,9a-pentamethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]methyl]-4-hydroxybenzoic acid |
| SMILES (Canonical) | CC1CCC2(C3CCC(C3(CCC2C1(C)CC4=C(C=CC(=C4)C(=O)O)O)C)(C)C=O)C |
| SMILES (Isomeric) | C[C@@H]1CC[C@@]2([C@H]3CC[C@@]([C@@]3(CC[C@H]2[C@]1(C)CC4=C(C=CC(=C4)C(=O)O)O)C)(C)C=O)C |
| InChI | InChI=1S/C27H38O4/c1-17-8-12-25(3)21(10-13-27(5)22(25)9-11-24(27,2)16-28)26(17,4)15-19-14-18(23(30)31)6-7-20(19)29/h6-7,14,16-17,21-22,29H,8-13,15H2,1-5H3,(H,30,31)/t17-,21-,22-,24+,25+,26-,27-/m1/s1 |
| InChI Key | JBBYKAGPJLHVPI-VQMVVOJVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H38O4 |
| Molecular Weight | 426.60 g/mol |
| Exact Mass | 426.27700969 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 6.80 |
| CHEMBL496246 |
| 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 | 95.25% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.63% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 92.51% | 93.40% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.70% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 87.92% | 90.71% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.73% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.29% | 96.09% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.80% | 90.24% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.96% | 93.99% |
| CHEMBL5028 | O14672 | ADAM10 | 82.86% | 97.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.57% | 99.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.91% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.98% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.22% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.20% | 91.19% |
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.
| There are no matching plants. |
| PubChem | 44583752 |
| LOTUS | LTS0124218 |
| wikiData | Q105124227 |