(2-acetyloxy-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl) 8b-hydroxy-4-methyl-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole-2-carboxylate
| Internal ID | a1b3fcd3-d46b-4e21-8a72-810f5629956d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (2-acetyloxy-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl) 8b-hydroxy-4-methyl-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole-2-carboxylate |
| SMILES (Canonical) | CC1CCC(C2C1(C(C(C(=C2)C)OC(=O)C)OC(=O)C3CC4(C(N3)N(C5=CC=CC=C54)C)O)O)C(=C)C |
| SMILES (Isomeric) | CC1CCC(C2C1(C(C(C(=C2)C)OC(=O)C)OC(=O)C3CC4(C(N3)N(C5=CC=CC=C54)C)O)O)C(=C)C |
| InChI | InChI=1S/C29H38N2O6/c1-15(2)19-12-11-17(4)29(35)21(19)13-16(3)24(36-18(5)32)25(29)37-26(33)22-14-28(34)20-9-7-8-10-23(20)31(6)27(28)30-22/h7-10,13,17,19,21-22,24-25,27,30,34-35H,1,11-12,14H2,2-6H3 |
| InChI Key | JVCPFZFQXUZUMV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H38N2O6 |
| Molecular Weight | 510.60 g/mol |
| Exact Mass | 510.27298694 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 3.20 |
| There are no found synonyms. |
![2D Structure of (2-acetyloxy-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl) 8b-hydroxy-4-methyl-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/f062b950-8709-11ee-a34e-078223649767.jpg "2D Structure of (2-acetyloxy-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl) 8b-hydroxy-4-methyl-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole-2-carboxylate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.56% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.09% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.04% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.33% | 90.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.89% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.27% | 97.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.66% | 94.62% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.49% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.79% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.05% | 93.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.19% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.75% | 94.45% |
| CHEMBL5028 | O14672 | ADAM10 | 84.41% | 97.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.40% | 98.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.80% | 97.25% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.00% | 93.03% |
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 | 162934949 |
| LOTUS | LTS0089393 |
| wikiData | Q104169897 |