(1S,3S,5R,20S)-20,31-dimethyl-7,17,21,31-tetrazaoctacyclo[19.10.1.03,19.05,17.06,14.08,13.022,27.028,32]dotriaconta-6(14),8(13),9,11,18,22,24,26,28(32)-nonaen-11-ol
| Internal ID | 283c0f9b-c558-4506-aa0c-c47c50f571f4 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines |
| IUPAC Name | (1S,3S,5R,20S)-20,31-dimethyl-7,17,21,31-tetrazaoctacyclo[19.10.1.03,19.05,17.06,14.08,13.022,27.028,32]dotriaconta-6(14),8(13),9,11,18,22,24,26,28(32)-nonaen-11-ol |
| SMILES (Canonical) | CC1C2=CN3CCC4=C(C3CC2CC5C6=C(CCN5C)C7=CC=CC=C7N16)NC8=C4C=C(C=C8)O |
| SMILES (Isomeric) | C[C@H]1C2=CN3CCC4=C([C@H]3C[C@@H]2C[C@H]5C6=C(CCN5C)C7=CC=CC=C7N16)NC8=C4C=C(C=C8)O |
| InChI | InChI=1S/C30H32N4O/c1-17-24-16-33-12-10-21-23-15-19(35)7-8-25(23)31-29(21)27(33)13-18(24)14-28-30-22(9-11-32(28)2)20-5-3-4-6-26(20)34(17)30/h3-8,15-18,27-28,31,35H,9-14H2,1-2H3/t17-,18+,27+,28-/m0/s1 |
| InChI Key | BWQXLFOLYLRSJX-CRZAQBBCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H32N4O |
| Molecular Weight | 464.60 g/mol |
| Exact Mass | 464.25761166 g/mol |
| Topological Polar Surface Area (TPSA) | 47.40 Ų |
| XlogP | 4.20 |
| There are no found synonyms. |
![2D Structure of (1S,3S,5R,20S)-20,31-dimethyl-7,17,21,31-tetrazaoctacyclo[19.10.1.03,19.05,17.06,14.08,13.022,27.028,32]dotriaconta-6(14),8(13),9,11,18,22,24,26,28(32)-nonaen-11-ol](https://plantaedb.com/storage/docs/compounds/2023/11/9447bdf0-84f5-11ee-ad22-f9dfe940ec1c.jpg "2D Structure of (1S,3S,5R,20S)-20,31-dimethyl-7,17,21,31-tetrazaoctacyclo[19.10.1.03,19.05,17.06,14.08,13.022,27.028,32]dotriaconta-6(14),8(13),9,11,18,22,24,26,28(32)-nonaen-11-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 | 98.66% | 96.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 97.53% | 93.40% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 97.20% | 93.99% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.68% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.86% | 95.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 94.49% | 91.71% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.46% | 91.49% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 92.94% | 97.64% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.63% | 98.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.54% | 91.11% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 92.42% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.61% | 89.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 88.43% | 95.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.75% | 98.59% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 86.04% | 96.42% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 85.32% | 85.49% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.13% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.04% | 98.95% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 84.72% | 100.00% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 84.45% | 95.62% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 83.42% | 91.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.07% | 89.62% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.16% | 90.08% |
| CHEMBL4599 | Q07912 | Tyrosine kinase non-receptor protein 2 | 82.11% | 94.29% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 82.08% | 89.44% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.71% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.16% | 97.25% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.82% | 82.38% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 80.76% | 91.65% |
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.
| Strychnos johnsonii |
| PubChem | 163187931 |
| LOTUS | LTS0110366 |
| wikiData | Q104947557 |