12,14'-Diethylspiro[14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,8-tetraene-10,10'-16-oxa-8,19-diazaheptacyclo[10.9.1.11,14.02,7.08,22.015,17.019,23]tricosa-2,4,6-triene]-22'-ol
| Internal ID | b696043b-9c88-4117-8e6a-745703fab76e |
| Taxonomy | Alkaloids and derivatives > Aspidospermatan-type alkaloids |
| IUPAC Name | 12,14'-diethylspiro[14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,8-tetraene-10,10'-16-oxa-8,19-diazaheptacyclo[10.9.1.11,14.02,7.08,22.015,17.019,23]tricosa-2,4,6-triene]-22'-ol |
| SMILES (Canonical) | CCC12CC3CC4(CC5(C6C(O6)CN7C5C8(C4=NC9=CC=CC=C98)CC7)CC)CN4C3(C3(C1N(CC3)CC1C2O1)C1=CC=CC=C14)O |
| SMILES (Isomeric) | CCC12CC3CC4(CC5(C6C(O6)CN7C5C8(C4=NC9=CC=CC=C98)CC7)CC)CN4C3(C3(C1N(CC3)CC1C2O1)C1=CC=CC=C14)O |
| InChI | InChI=1S/C40H46N4O3/c1-3-36-18-23-17-35(22-44-27-12-8-6-10-25(27)39(40(23,44)45)14-16-43(34(36)39)20-28-30(36)46-28)21-37(4-2)31-29(47-31)19-42-15-13-38(33(37)42)24-9-5-7-11-26(24)41-32(35)38/h5-12,23,28-31,33-34,45H,3-4,13-22H2,1-2H3 |
| InChI Key | FRAUNAGICCUKKR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H46N4O3 |
| Molecular Weight | 630.80 g/mol |
| Exact Mass | 630.35699134 g/mol |
| Topological Polar Surface Area (TPSA) | 67.40 Ų |
| XlogP | 4.10 |
| There are no found synonyms. |
![2D Structure of 12,14'-Diethylspiro[14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,8-tetraene-10,10'-16-oxa-8,19-diazaheptacyclo[10.9.1.11,14.02,7.08,22.015,17.019,23]tricosa-2,4,6-triene]-22'-ol](https://plantaedb.com/storage/docs/compounds/2023/11/4f961410-83e2-11ee-afcb-cd952ed4e2ab.jpg "2D Structure of 12,14'-Diethylspiro[14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,8-tetraene-10,10'-16-oxa-8,19-diazaheptacyclo[10.9.1.11,14.02,7.08,22.015,17.019,23]tricosa-2,4,6-triene]-22'-ol")
| 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 | 97.24% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.00% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.78% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.85% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.39% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.38% | 91.11% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 82.98% | 98.46% |
| CHEMBL5028 | O14672 | ADAM10 | 81.66% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.06% | 95.89% |
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.
| Tabernaemontana coffeoides |
| PubChem | 162997737 |
| LOTUS | LTS0077463 |
| wikiData | Q105000063 |