(3S,6S,9S,12S,15S)-6,9-dibenzyl-12-[(2R,3S)-3-hydroxybutan-2-yl]-15-(hydroxymethyl)-3-methyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
| Internal ID | 381a4484-e041-4bef-9c93-5fe74e92af43 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | (3S,6S,9S,12S,15S)-6,9-dibenzyl-12-[(2R,3S)-3-hydroxybutan-2-yl]-15-(hydroxymethyl)-3-methyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone |
| SMILES (Canonical) | CC1C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)CC3=CC=CC=C3)C(C)C(C)O)CO |
| SMILES (Isomeric) | C[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2)CC3=CC=CC=C3)[C@@H](C)[C@H](C)O)CO |
| InChI | InChI=1S/C32H42N6O8/c1-18(20(3)40)27-32(46)37-24(15-22-12-8-5-9-13-22)30(44)36-23(14-21-10-6-4-7-11-21)29(43)34-19(2)28(42)33-16-26(41)35-25(17-39)31(45)38-27/h4-13,18-20,23-25,27,39-40H,14-17H2,1-3H3,(H,33,42)(H,34,43)(H,35,41)(H,36,44)(H,37,46)(H,38,45)/t18-,19-,20-,23-,24-,25-,27-/m0/s1 |
| InChI Key | MUIJADDNJGTWGO-ZNQIWVDCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H42N6O8 |
| Molecular Weight | 638.70 g/mol |
| Exact Mass | 638.30641232 g/mol |
| Topological Polar Surface Area (TPSA) | 215.00 Ų |
| XlogP | 0.90 |
| There are no found synonyms. |
![2D Structure of (3S,6S,9S,12S,15S)-6,9-dibenzyl-12-[(2R,3S)-3-hydroxybutan-2-yl]-15-(hydroxymethyl)-3-methyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone](https://plantaedb.com/storage/docs/compounds/2023/11/93d1c250-864d-11ee-83a5-3181e662750d.jpg "2D Structure of (3S,6S,9S,12S,15S)-6,9-dibenzyl-12-[(2R,3S)-3-hydroxybutan-2-yl]-15-(hydroxymethyl)-3-methyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone")
| 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 | 99.14% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.57% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.96% | 85.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.60% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.75% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.68% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.08% | 90.17% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 89.56% | 97.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.10% | 95.56% |
| CHEMBL4071 | P08311 | Cathepsin G | 87.37% | 94.64% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.61% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.60% | 97.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.59% | 83.82% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.00% | 90.08% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.16% | 93.10% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.00% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.35% | 94.73% |
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.
| Stellaria delavayi |
| PubChem | 162953115 |
| LOTUS | LTS0041067 |
| wikiData | Q105172406 |