(1S,2R,4R,12S,15S,18R)-14,14,18-trimethyl-7-[(1S,2R,4R,12S,15S,18R)-14,14,18-trimethyl-16-oxo-5,13-diazahexacyclo[13.3.1.02,13.04,12.04,18.06,11]nonadeca-6,8,10-trien-5-yl]-5,13-diazahexacyclo[13.3.1.02,13.04,12.04,18.06,11]nonadeca-6(11),7,9-trien-16-one
Internal ID | 7941c79d-8ea2-48f2-9159-53fbca8b0ff2 |
Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
IUPAC Name | (1S,2R,4R,12S,15S,18R)-14,14,18-trimethyl-7-[(1S,2R,4R,12S,15S,18R)-14,14,18-trimethyl-16-oxo-5,13-diazahexacyclo[13.3.1.02,13.04,12.04,18.06,11]nonadeca-6,8,10-trien-5-yl]-5,13-diazahexacyclo[13.3.1.02,13.04,12.04,18.06,11]nonadeca-6(11),7,9-trien-16-one |
SMILES (Canonical) | CC1(C2CC3C4N1C5C6=C(C(=CC=C6)N7C8=CC=CC=C8C9C71CC6N9C(C7CC6C1(CC7=O)C)(C)C)NC5(C4)C3(CC2=O)C)C |
SMILES (Isomeric) | C[C@@]12CC(=O)[C@H]3C[C@@H]1[C@H]4C[C@]25[C@@H](N4C3(C)C)C6=C(N5)C(=CC=C6)N7C8=CC=CC=C8[C@H]9[C@]71C[C@H]2N9C([C@@H]3C[C@H]2[C@]1(CC3=O)C)(C)C |
InChI | InChI=1S/C40H46N4O2/c1-35(2)24-14-22-28-16-39(37(22,5)18-30(24)45)33(43(28)35)21-11-9-13-27(32(21)41-39)42-26-12-8-7-10-20(26)34-40(42)17-29-23-15-25(36(3,4)44(29)34)31(46)19-38(23,40)6/h7-13,22-25,28-29,33-34,41H,14-19H2,1-6H3/t22-,23-,24-,25-,28-,29-,33+,34+,37-,38-,39+,40+/m1/s1 |
InChI Key | BFWLISXVNRXBHL-GXBSSVNOSA-N |
Popularity | 0 references in papers |
Molecular Formula | C40H46N4O2 |
Molecular Weight | 614.80 g/mol |
Exact Mass | 614.36207672 g/mol |
Topological Polar Surface Area (TPSA) | 55.90 Ų |
XlogP | 4.90 |
There are no found synonyms. |
![2D Structure of (1S,2R,4R,12S,15S,18R)-14,14,18-trimethyl-7-[(1S,2R,4R,12S,15S,18R)-14,14,18-trimethyl-16-oxo-5,13-diazahexacyclo[13.3.1.02,13.04,12.04,18.06,11]nonadeca-6,8,10-trien-5-yl]-5,13-diazahexacyclo[13.3.1.02,13.04,12.04,18.06,11]nonadeca-6(11),7,9-trien-16-one 2D Structure of (1S,2R,4R,12S,15S,18R)-14,14,18-trimethyl-7-[(1S,2R,4R,12S,15S,18R)-14,14,18-trimethyl-16-oxo-5,13-diazahexacyclo[13.3.1.02,13.04,12.04,18.06,11]nonadeca-6,8,10-trien-5-yl]-5,13-diazahexacyclo[13.3.1.02,13.04,12.04,18.06,11]nonadeca-6(11),7,9-trien-16-one](https://plantaedb.com/storage/docs/compounds/2023/11/55386450-8642-11ee-b36e-abc90cd0d8a8.jpg)
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 | 98.56% | 96.09% |
CHEMBL240 | Q12809 | HERG | 97.46% | 89.76% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.82% | 97.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.69% | 95.56% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.62% | 85.14% |
CHEMBL2581 | P07339 | Cathepsin D | 94.17% | 98.95% |
CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 93.91% | 93.40% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.94% | 91.11% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.12% | 82.69% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.84% | 90.17% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.12% | 97.14% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.68% | 97.25% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.60% | 94.45% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.49% | 100.00% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.41% | 99.23% |
CHEMBL228 | P31645 | Serotonin transporter | 84.55% | 95.51% |
CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.38% | 88.56% |
CHEMBL222 | P23975 | Norepinephrine transporter | 83.26% | 96.06% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.12% | 86.33% |
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.
Aristotelia australasica |
PubChem | 163010647 |
LOTUS | LTS0211617 |
wikiData | Q104934960 |