(3S,3aS,6S,7S,7aR)-3-benzyl-7-[(E,4S,5R,6R)-5,6-dihydroxy-4-methylhept-1-enyl]-6,7a-dihydroxy-4,5-dimethyl-3,3a,6,7-tetrahydro-2H-isoindol-1-one
| Internal ID | f7defd92-d9bd-48a3-ae5b-f0b6c2101dde |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindoles |
| IUPAC Name | (3S,3aS,6S,7S,7aR)-3-benzyl-7-[(E,4S,5R,6R)-5,6-dihydroxy-4-methylhept-1-enyl]-6,7a-dihydroxy-4,5-dimethyl-3,3a,6,7-tetrahydro-2H-isoindol-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H35NO5/c1-14(22(28)17(4)27)9-8-12-19-23(29)16(3)15(2)21-20(26-24(30)25(19,21)31)13-18-10-6-5-7-11-18/h5-8,10-12,14,17,19-23,27-29,31H,9,13H2,1-4H3,(H,26,30)/b12-8+/t14-,17+,19-,20-,21-,22+,23+,25-/m0/s1 |
| InChI Key | HOIPGQDLLAWNHD-QMBWAPHDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H35NO5 |
| Molecular Weight | 429.50 g/mol |
| Exact Mass | 429.25152322 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 1.20 |
| There are no found synonyms. |
![2D Structure of (3S,3aS,6S,7S,7aR)-3-benzyl-7-[(E,4S,5R,6R)-5,6-dihydroxy-4-methylhept-1-enyl]-6,7a-dihydroxy-4,5-dimethyl-3,3a,6,7-tetrahydro-2H-isoindol-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/d80daca0-85ac-11ee-beb1-7f7491e231a0.jpg "2D Structure of (3S,3aS,6S,7S,7aR)-3-benzyl-7-[(E,4S,5R,6R)-5,6-dihydroxy-4-methylhept-1-enyl]-6,7a-dihydroxy-4,5-dimethyl-3,3a,6,7-tetrahydro-2H-isoindol-1-one")
| 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 | 99.22% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.80% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.73% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.20% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.28% | 94.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.84% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.11% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.76% | 90.17% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 84.00% | 97.64% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.79% | 90.24% |
| CHEMBL4447 | Q9Y337 | Kallikrein 5 | 81.11% | 87.50% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.35% | 96.25% |
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.
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| There are no matching plants. |
| PubChem | 162893480 |
| LOTUS | LTS0045402 |
| wikiData | Q105031292 |