6-[(3aR,5S,6S,7R,7aS)-5-[2,6-dimethyl-5-[[(2R,3S,7S,9R,10S)-4-methyl-12-oxo-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),13,15(19)-trien-9-yl]oxycarbonyl]pyridine-3-carbonyl]oxy-6-hydroxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-7-yl]-1,3-benzodioxole-5-carboxylic acid
| Internal ID | a8fc04a2-1782-470a-8de7-6645f7a4e01f |
| Taxonomy | Alkaloids and derivatives > Amaryllidaceae alkaloids > Homolycorine-type amaryllidaceae alkaloids |
| IUPAC Name | 6-[(3aR,5S,6S,7R,7aS)-5-[2,6-dimethyl-5-[[(2R,3S,7S,9R,10S)-4-methyl-12-oxo-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),13,15(19)-trien-9-yl]oxycarbonyl]pyridine-3-carbonyl]oxy-6-hydroxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-7-yl]-1,3-benzodioxole-5-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C43H45N3O13/c1-18-22(41(50)57-32-9-20-5-7-45(3)36(20)34(38(32)47)24-12-28-30(55-16-53-28)14-26(24)40(48)49)11-23(19(2)44-18)42(51)58-33-10-21-6-8-46(4)37(21)35-25-13-29-31(56-17-54-29)15-27(25)43(52)59-39(33)35/h11-15,20-21,32-39,47H,5-10,16-17H2,1-4H3,(H,48,49)/t20-,21+,32+,33-,34-,35-,36+,37+,38-,39-/m1/s1 |
| InChI Key | NHESLSYQZDKVBU-LPBYSWAFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C43H45N3O13 |
| Molecular Weight | 811.80 g/mol |
| Exact Mass | 811.29523850 g/mol |
| Topological Polar Surface Area (TPSA) | 193.00 Ų |
| XlogP | 2.20 |
| There are no found synonyms. |
![2D Structure of 6-[(3aR,5S,6S,7R,7aS)-5-[2,6-dimethyl-5-[[(2R,3S,7S,9R,10S)-4-methyl-12-oxo-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),13,15(19)-trien-9-yl]oxycarbonyl]pyridine-3-carbonyl]oxy-6-hydroxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-7-yl]-1,3-benzodioxole-5-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/ed411620-85c1-11ee-b178-e1e643e69954.jpg "2D Structure of 6-[(3aR,5S,6S,7R,7aS)-5-[2,6-dimethyl-5-[[(2R,3S,7S,9R,10S)-4-methyl-12-oxo-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),13,15(19)-trien-9-yl]oxycarbonyl]pyridine-3-carbonyl]oxy-6-hydroxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-7-yl]-1,3-benzodioxole-5-carboxylic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 98.18% | 96.77% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 96.01% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.55% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.35% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.54% | 96.09% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 91.76% | 94.42% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.32% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.83% | 86.33% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 90.66% | 87.67% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 89.27% | 81.11% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.85% | 93.00% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 87.97% | 92.98% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.22% | 95.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.13% | 95.89% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 85.10% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.55% | 96.38% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 84.42% | 96.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 84.05% | 97.33% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.65% | 90.24% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.55% | 94.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.37% | 90.71% |
| CHEMBL5028 | O14672 | ADAM10 | 83.11% | 97.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.49% | 98.75% |
| CHEMBL1899 | P46098 | Serotonin 3a (5-HT3a) receptor | 82.24% | 100.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.37% | 83.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.98% | 92.62% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 80.80% | 98.46% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.61% | 97.36% |
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.
| Clivia miniata |
| PubChem | 154497004 |
| LOTUS | LTS0079992 |
| wikiData | Q105179348 |